data_11217 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 11217 _Entry.Title ; Solution structure of the first SH3 domain of Stac protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-07-22 _Entry.Accession_date 2010-07-23 _Entry.Last_release_date 2011-07-21 _Entry.Original_release_date 2011-07-21 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.14 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 X. Qin . . . 11217 2 T. Suetake . . . 11217 3 F. Hayashi . . . 11217 4 S. Yokoyama . . . 11217 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID . 'Protein 3000' 'RIKEN Structural Genomics/Proteomics Initiative (RSGI)' . 11217 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 11217 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 289 11217 '15N chemical shifts' 68 11217 '1H chemical shifts' 447 11217 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2011-07-21 2010-07-22 original author . 11217 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2DL4 'BMRB Entry Tracking System' 11217 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 11217 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Solution structure of the first SH3 domain of Stac protein' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 X. Qin . . . 11217 1 2 T. Suetake . . . 11217 1 3 F. Hayashi . . . 11217 1 4 S. Yokoyama . . . 11217 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 11217 _Assembly.ID 1 _Assembly.Name 'SH3 domain of Stac protein' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'SH3 domain of Stac protein' 1 $entity_1 A . yes native no no . . . 11217 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 2dl4 . . . . . . 11217 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 11217 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'SH3 domain' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSSGSSGNTYVALYKFVPQE NEDLEMRPGDIITLLEDSNE DWWKGKIQDRIGFFPANFVQ RLSGPSSG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 68 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2DL4 . "Solution Structure Of The First Sh3 Domain Of Stac Protein" . . . . . 100.00 68 100.00 100.00 4.74e-41 . . . . 11217 1 2 no DBJ BAA13152 . "stac [Homo sapiens]" . . . . . 80.88 402 100.00 100.00 4.05e-31 . . . . 11217 1 3 no DBJ BAG36275 . "unnamed protein product [Homo sapiens]" . . . . . 80.88 402 100.00 100.00 4.05e-31 . . . . 11217 1 4 no DBJ BAG61208 . "unnamed protein product [Homo sapiens]" . . . . . 80.88 341 100.00 100.00 3.00e-31 . . . . 11217 1 5 no DBJ BAG63925 . "unnamed protein product [Homo sapiens]" . . . . . 80.88 334 100.00 100.00 2.93e-31 . . . . 11217 1 6 no DBJ BAI47349 . "SH3 and cysteine rich domain-containing protein [synthetic construct]" . . . . . 80.88 402 100.00 100.00 3.52e-31 . . . . 11217 1 7 no GB AAH20221 . "SH3 and cysteine rich domain [Homo sapiens]" . . . . . 80.88 402 100.00 100.00 3.52e-31 . . . . 11217 1 8 no GB ABM83106 . "SH3 and cysteine rich domain [synthetic construct]" . . . . . 80.88 402 100.00 100.00 3.52e-31 . . . . 11217 1 9 no GB ABM86300 . "SH3 and cysteine rich domain [synthetic construct]" . . . . . 80.88 402 100.00 100.00 3.52e-31 . . . . 11217 1 10 no GB ABM86301 . "SH3 and cysteine rich domain, partial [synthetic construct]" . . . . . 80.88 402 100.00 100.00 3.52e-31 . . . . 11217 1 11 no GB AIC55179 . "STAC, partial [synthetic construct]" . . . . . 80.88 402 100.00 100.00 3.52e-31 . . . . 11217 1 12 no REF NP_001278978 . "SH3 and cysteine-rich domain-containing protein isoform 2 [Homo sapiens]" . . . . . 80.88 341 100.00 100.00 3.00e-31 . . . . 11217 1 13 no REF NP_003140 . "SH3 and cysteine-rich domain-containing protein isoform 1 [Homo sapiens]" . . . . . 80.88 402 100.00 100.00 4.05e-31 . . . . 11217 1 14 no REF XP_001101503 . "PREDICTED: SH3 and cysteine-rich domain-containing protein isoform 1 [Macaca mulatta]" . . . . . 80.88 402 100.00 100.00 3.32e-31 . . . . 11217 1 15 no REF XP_002803096 . "PREDICTED: SH3 and cysteine-rich domain-containing protein isoform 2 [Macaca mulatta]" . . . . . 80.88 341 100.00 100.00 2.44e-31 . . . . 11217 1 16 no REF XP_003826166 . "PREDICTED: SH3 and cysteine-rich domain-containing protein isoform X3 [Pan paniscus]" . . . . . 80.88 402 100.00 100.00 4.05e-31 . . . . 11217 1 17 no SP Q99469 . "RecName: Full=SH3 and cysteine-rich domain-containing protein; AltName: Full=Src homology 3 and cysteine-rich domain-containing" . . . . . 80.88 402 100.00 100.00 4.05e-31 . . . . 11217 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'SH3 domain' . 11217 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 11217 1 2 . SER . 11217 1 3 . SER . 11217 1 4 . GLY . 11217 1 5 . SER . 11217 1 6 . SER . 11217 1 7 . GLY . 11217 1 8 . ASN . 11217 1 9 . THR . 11217 1 10 . TYR . 11217 1 11 . VAL . 11217 1 12 . ALA . 11217 1 13 . LEU . 11217 1 14 . TYR . 11217 1 15 . LYS . 11217 1 16 . PHE . 11217 1 17 . VAL . 11217 1 18 . PRO . 11217 1 19 . GLN . 11217 1 20 . GLU . 11217 1 21 . ASN . 11217 1 22 . GLU . 11217 1 23 . ASP . 11217 1 24 . LEU . 11217 1 25 . GLU . 11217 1 26 . MET . 11217 1 27 . ARG . 11217 1 28 . PRO . 11217 1 29 . GLY . 11217 1 30 . ASP . 11217 1 31 . ILE . 11217 1 32 . ILE . 11217 1 33 . THR . 11217 1 34 . LEU . 11217 1 35 . LEU . 11217 1 36 . GLU . 11217 1 37 . ASP . 11217 1 38 . SER . 11217 1 39 . ASN . 11217 1 40 . GLU . 11217 1 41 . ASP . 11217 1 42 . TRP . 11217 1 43 . TRP . 11217 1 44 . LYS . 11217 1 45 . GLY . 11217 1 46 . LYS . 11217 1 47 . ILE . 11217 1 48 . GLN . 11217 1 49 . ASP . 11217 1 50 . ARG . 11217 1 51 . ILE . 11217 1 52 . GLY . 11217 1 53 . PHE . 11217 1 54 . PHE . 11217 1 55 . PRO . 11217 1 56 . ALA . 11217 1 57 . ASN . 11217 1 58 . PHE . 11217 1 59 . VAL . 11217 1 60 . GLN . 11217 1 61 . ARG . 11217 1 62 . LEU . 11217 1 63 . SER . 11217 1 64 . GLY . 11217 1 65 . PRO . 11217 1 66 . SER . 11217 1 67 . SER . 11217 1 68 . GLY . 11217 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 11217 1 . SER 2 2 11217 1 . SER 3 3 11217 1 . GLY 4 4 11217 1 . SER 5 5 11217 1 . SER 6 6 11217 1 . GLY 7 7 11217 1 . ASN 8 8 11217 1 . THR 9 9 11217 1 . TYR 10 10 11217 1 . VAL 11 11 11217 1 . ALA 12 12 11217 1 . LEU 13 13 11217 1 . TYR 14 14 11217 1 . LYS 15 15 11217 1 . PHE 16 16 11217 1 . VAL 17 17 11217 1 . PRO 18 18 11217 1 . GLN 19 19 11217 1 . GLU 20 20 11217 1 . ASN 21 21 11217 1 . GLU 22 22 11217 1 . ASP 23 23 11217 1 . LEU 24 24 11217 1 . GLU 25 25 11217 1 . MET 26 26 11217 1 . ARG 27 27 11217 1 . PRO 28 28 11217 1 . GLY 29 29 11217 1 . ASP 30 30 11217 1 . ILE 31 31 11217 1 . ILE 32 32 11217 1 . THR 33 33 11217 1 . LEU 34 34 11217 1 . LEU 35 35 11217 1 . GLU 36 36 11217 1 . ASP 37 37 11217 1 . SER 38 38 11217 1 . ASN 39 39 11217 1 . GLU 40 40 11217 1 . ASP 41 41 11217 1 . TRP 42 42 11217 1 . TRP 43 43 11217 1 . LYS 44 44 11217 1 . GLY 45 45 11217 1 . LYS 46 46 11217 1 . ILE 47 47 11217 1 . GLN 48 48 11217 1 . ASP 49 49 11217 1 . ARG 50 50 11217 1 . ILE 51 51 11217 1 . GLY 52 52 11217 1 . PHE 53 53 11217 1 . PHE 54 54 11217 1 . PRO 55 55 11217 1 . ALA 56 56 11217 1 . ASN 57 57 11217 1 . PHE 58 58 11217 1 . VAL 59 59 11217 1 . GLN 60 60 11217 1 . ARG 61 61 11217 1 . LEU 62 62 11217 1 . SER 63 63 11217 1 . GLY 64 64 11217 1 . PRO 65 65 11217 1 . SER 66 66 11217 1 . SER 67 67 11217 1 . GLY 68 68 11217 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 11217 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 11217 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 11217 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'cell free synthesis' 'E. coli - cell free' 'E. coli' . 562 Escherichia coli . . . . . . . . . . . . . plasmid . . P050613-10 . . . . . . 11217 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 11217 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1.09mM 13C, 15N-labeled {protein;} 20mM {d-Tris-HCl(pH7.0);} 100mM {NaCl;} 1mM {d-DTT;} 0.02% {NaN3;} 90% H2O, 10% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'SH3 domain' '[U-13C; U-15N]' . . 1 $entity_1 . protein 1.09 . . mM . . . . 11217 1 2 d-Tris-HCl 'natural abundance' . . . . . buffer 20 . . mM . . . . 11217 1 3 NaCl 'natural abundance' . . . . . salt 100 . . mM . . . . 11217 1 4 d-DTT 'natural abundance' . . . . . salt 1 . . mM . . . . 11217 1 5 NaN3 'natural abundance' . . . . . salt 0.02 . . % . . . . 11217 1 6 H2O . . . . . . solvent 90 . . % . . . . 11217 1 7 D2O . . . . . . solvent 10 . . % . . . . 11217 1 stop_ save_ ####################### # Sample conditions # ####################### save_condition_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode condition_1 _Sample_condition_list.Entry_ID 11217 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 120 0.1 mM 11217 1 pH 7.0 0.05 pH 11217 1 pressure 1 0.001 atm 11217 1 temperature 298 0.1 K 11217 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 11217 _Software.ID 1 _Software.Name VNMR _Software.Version 6.1C _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 11217 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 11217 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 11217 _Software.ID 2 _Software.Name NMRPipe _Software.Version 20031121 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, F.' . . 11217 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 11217 2 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 11217 _Software.ID 3 _Software.Name NMRView _Software.Version 5.0.4 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, B.A.' . . 11217 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 11217 3 stop_ save_ save_Kujira _Software.Sf_category software _Software.Sf_framecode Kujira _Software.Entry_ID 11217 _Software.ID 4 _Software.Name Kujira _Software.Version 0.9296 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Kobayashi N.' . . 11217 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 11217 4 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 11217 _Software.ID 5 _Software.Name CYANA _Software.Version 2.0.17 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, P.' . . 11217 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 11217 5 'structure solution' 11217 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 11217 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 11217 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 800 . . . 11217 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 11217 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D 15N-separated NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $condition_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11217 1 2 '3D 13C-separated NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $condition_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11217 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode reference_1 _Chem_shift_reference.Entry_ID 11217 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ; Chemical shift reference of 1H was based on the proton of water (4.784ppm at 298K) and then those of 15N and 13C were calculated based on their gyromagnetic ratios. ; loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 11217 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 . indirect 1.0 . . . . . . . . . 11217 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 11217 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_1 _Assigned_chem_shift_list.Entry_ID 11217 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D 15N-separated NOESY' 1 $sample_1 isotropic 11217 1 2 '3D 13C-separated NOESY' 1 $sample_1 isotropic 11217 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $VNMR . . 11217 1 2 $NMRPipe . . 11217 1 3 $NMRView . . 11217 1 4 $Kujira . . 11217 1 5 $CYANA . . 11217 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 6 6 SER HA H 1 4.236 0.030 . 1 . . . . 6 SER HA . 11217 1 2 . 1 1 6 6 SER HB2 H 1 3.845 0.030 . 1 . . . . 6 SER HB2 . 11217 1 3 . 1 1 6 6 SER HB3 H 1 3.845 0.030 . 1 . . . . 6 SER HB3 . 11217 1 4 . 1 1 6 6 SER C C 13 175.000 0.300 . 1 . . . . 6 SER C . 11217 1 5 . 1 1 6 6 SER CA C 13 58.978 0.300 . 1 . . . . 6 SER CA . 11217 1 6 . 1 1 6 6 SER CB C 13 63.564 0.300 . 1 . . . . 6 SER CB . 11217 1 7 . 1 1 7 7 GLY H H 1 8.581 0.030 . 1 . . . . 7 GLY H . 11217 1 8 . 1 1 7 7 GLY HA2 H 1 4.152 0.030 . 2 . . . . 7 GLY HA2 . 11217 1 9 . 1 1 7 7 GLY HA3 H 1 3.880 0.030 . 2 . . . . 7 GLY HA3 . 11217 1 10 . 1 1 7 7 GLY C C 13 174.032 0.300 . 1 . . . . 7 GLY C . 11217 1 11 . 1 1 7 7 GLY CA C 13 45.315 0.300 . 1 . . . . 7 GLY CA . 11217 1 12 . 1 1 7 7 GLY N N 15 111.229 0.300 . 1 . . . . 7 GLY N . 11217 1 13 . 1 1 8 8 ASN H H 1 8.299 0.030 . 1 . . . . 8 ASN H . 11217 1 14 . 1 1 8 8 ASN HA H 1 4.935 0.030 . 1 . . . . 8 ASN HA . 11217 1 15 . 1 1 8 8 ASN HB2 H 1 3.035 0.030 . 2 . . . . 8 ASN HB2 . 11217 1 16 . 1 1 8 8 ASN HB3 H 1 2.810 0.030 . 2 . . . . 8 ASN HB3 . 11217 1 17 . 1 1 8 8 ASN HD21 H 1 7.018 0.030 . 2 . . . . 8 ASN HD21 . 11217 1 18 . 1 1 8 8 ASN HD22 H 1 7.421 0.030 . 2 . . . . 8 ASN HD22 . 11217 1 19 . 1 1 8 8 ASN C C 13 174.328 0.300 . 1 . . . . 8 ASN C . 11217 1 20 . 1 1 8 8 ASN CA C 13 52.943 0.300 . 1 . . . . 8 ASN CA . 11217 1 21 . 1 1 8 8 ASN CB C 13 39.400 0.300 . 1 . . . . 8 ASN CB . 11217 1 22 . 1 1 8 8 ASN N N 15 118.847 0.300 . 1 . . . . 8 ASN N . 11217 1 23 . 1 1 8 8 ASN ND2 N 15 111.471 0.300 . 1 . . . . 8 ASN ND2 . 11217 1 24 . 1 1 9 9 THR H H 1 8.072 0.030 . 1 . . . . 9 THR H . 11217 1 25 . 1 1 9 9 THR HA H 1 5.363 0.030 . 1 . . . . 9 THR HA . 11217 1 26 . 1 1 9 9 THR HB H 1 4.005 0.030 . 1 . . . . 9 THR HB . 11217 1 27 . 1 1 9 9 THR HG21 H 1 1.226 0.030 . 1 . . . . 9 THR HG2 . 11217 1 28 . 1 1 9 9 THR HG22 H 1 1.226 0.030 . 1 . . . . 9 THR HG2 . 11217 1 29 . 1 1 9 9 THR HG23 H 1 1.226 0.030 . 1 . . . . 9 THR HG2 . 11217 1 30 . 1 1 9 9 THR C C 13 173.777 0.300 . 1 . . . . 9 THR C . 11217 1 31 . 1 1 9 9 THR CA C 13 61.290 0.300 . 1 . . . . 9 THR CA . 11217 1 32 . 1 1 9 9 THR CB C 13 70.722 0.300 . 1 . . . . 9 THR CB . 11217 1 33 . 1 1 9 9 THR CG2 C 13 22.948 0.300 . 1 . . . . 9 THR CG2 . 11217 1 34 . 1 1 9 9 THR N N 15 113.166 0.300 . 1 . . . . 9 THR N . 11217 1 35 . 1 1 10 10 TYR H H 1 9.390 0.030 . 1 . . . . 10 TYR H . 11217 1 36 . 1 1 10 10 TYR HA H 1 4.988 0.030 . 1 . . . . 10 TYR HA . 11217 1 37 . 1 1 10 10 TYR HB2 H 1 2.782 0.030 . 2 . . . . 10 TYR HB2 . 11217 1 38 . 1 1 10 10 TYR HB3 H 1 2.654 0.030 . 2 . . . . 10 TYR HB3 . 11217 1 39 . 1 1 10 10 TYR HD1 H 1 6.955 0.030 . 1 . . . . 10 TYR HD1 . 11217 1 40 . 1 1 10 10 TYR HD2 H 1 6.955 0.030 . 1 . . . . 10 TYR HD2 . 11217 1 41 . 1 1 10 10 TYR HE1 H 1 6.860 0.030 . 1 . . . . 10 TYR HE1 . 11217 1 42 . 1 1 10 10 TYR HE2 H 1 6.860 0.030 . 1 . . . . 10 TYR HE2 . 11217 1 43 . 1 1 10 10 TYR C C 13 173.039 0.300 . 1 . . . . 10 TYR C . 11217 1 44 . 1 1 10 10 TYR CA C 13 56.865 0.300 . 1 . . . . 10 TYR CA . 11217 1 45 . 1 1 10 10 TYR CB C 13 43.222 0.300 . 1 . . . . 10 TYR CB . 11217 1 46 . 1 1 10 10 TYR CD1 C 13 132.403 0.300 . 1 . . . . 10 TYR CD1 . 11217 1 47 . 1 1 10 10 TYR CD2 C 13 132.403 0.300 . 1 . . . . 10 TYR CD2 . 11217 1 48 . 1 1 10 10 TYR CE1 C 13 118.402 0.300 . 1 . . . . 10 TYR CE1 . 11217 1 49 . 1 1 10 10 TYR CE2 C 13 118.402 0.300 . 1 . . . . 10 TYR CE2 . 11217 1 50 . 1 1 10 10 TYR N N 15 124.495 0.300 . 1 . . . . 10 TYR N . 11217 1 51 . 1 1 11 11 VAL H H 1 9.430 0.030 . 1 . . . . 11 VAL H . 11217 1 52 . 1 1 11 11 VAL HA H 1 5.440 0.030 . 1 . . . . 11 VAL HA . 11217 1 53 . 1 1 11 11 VAL HB H 1 1.864 0.030 . 1 . . . . 11 VAL HB . 11217 1 54 . 1 1 11 11 VAL HG11 H 1 0.916 0.030 . 1 . . . . 11 VAL HG1 . 11217 1 55 . 1 1 11 11 VAL HG12 H 1 0.916 0.030 . 1 . . . . 11 VAL HG1 . 11217 1 56 . 1 1 11 11 VAL HG13 H 1 0.916 0.030 . 1 . . . . 11 VAL HG1 . 11217 1 57 . 1 1 11 11 VAL HG21 H 1 0.881 0.030 . 1 . . . . 11 VAL HG2 . 11217 1 58 . 1 1 11 11 VAL HG22 H 1 0.881 0.030 . 1 . . . . 11 VAL HG2 . 11217 1 59 . 1 1 11 11 VAL HG23 H 1 0.881 0.030 . 1 . . . . 11 VAL HG2 . 11217 1 60 . 1 1 11 11 VAL C C 13 174.822 0.300 . 1 . . . . 11 VAL C . 11217 1 61 . 1 1 11 11 VAL CA C 13 58.149 0.300 . 1 . . . . 11 VAL CA . 11217 1 62 . 1 1 11 11 VAL CB C 13 35.118 0.300 . 1 . . . . 11 VAL CB . 11217 1 63 . 1 1 11 11 VAL CG1 C 13 21.682 0.300 . 2 . . . . 11 VAL CG1 . 11217 1 64 . 1 1 11 11 VAL CG2 C 13 19.511 0.300 . 2 . . . . 11 VAL CG2 . 11217 1 65 . 1 1 11 11 VAL N N 15 119.186 0.300 . 1 . . . . 11 VAL N . 11217 1 66 . 1 1 12 12 ALA H H 1 8.797 0.030 . 1 . . . . 12 ALA H . 11217 1 67 . 1 1 12 12 ALA HA H 1 4.446 0.030 . 1 . . . . 12 ALA HA . 11217 1 68 . 1 1 12 12 ALA HB1 H 1 1.547 0.030 . 1 . . . . 12 ALA HB . 11217 1 69 . 1 1 12 12 ALA HB2 H 1 1.547 0.030 . 1 . . . . 12 ALA HB . 11217 1 70 . 1 1 12 12 ALA HB3 H 1 1.547 0.030 . 1 . . . . 12 ALA HB . 11217 1 71 . 1 1 12 12 ALA C C 13 178.827 0.300 . 1 . . . . 12 ALA C . 11217 1 72 . 1 1 12 12 ALA CA C 13 52.514 0.300 . 1 . . . . 12 ALA CA . 11217 1 73 . 1 1 12 12 ALA CB C 13 19.377 0.300 . 1 . . . . 12 ALA CB . 11217 1 74 . 1 1 12 12 ALA N N 15 127.906 0.300 . 1 . . . . 12 ALA N . 11217 1 75 . 1 1 13 13 LEU H H 1 9.190 0.030 . 1 . . . . 13 LEU H . 11217 1 76 . 1 1 13 13 LEU HA H 1 4.070 0.030 . 1 . . . . 13 LEU HA . 11217 1 77 . 1 1 13 13 LEU HB2 H 1 0.871 0.030 . 2 . . . . 13 LEU HB2 . 11217 1 78 . 1 1 13 13 LEU HB3 H 1 0.464 0.030 . 2 . . . . 13 LEU HB3 . 11217 1 79 . 1 1 13 13 LEU HD11 H 1 0.651 0.030 . 1 . . . . 13 LEU HD1 . 11217 1 80 . 1 1 13 13 LEU HD12 H 1 0.651 0.030 . 1 . . . . 13 LEU HD1 . 11217 1 81 . 1 1 13 13 LEU HD13 H 1 0.651 0.030 . 1 . . . . 13 LEU HD1 . 11217 1 82 . 1 1 13 13 LEU HD21 H 1 0.612 0.030 . 1 . . . . 13 LEU HD2 . 11217 1 83 . 1 1 13 13 LEU HD22 H 1 0.612 0.030 . 1 . . . . 13 LEU HD2 . 11217 1 84 . 1 1 13 13 LEU HD23 H 1 0.612 0.030 . 1 . . . . 13 LEU HD2 . 11217 1 85 . 1 1 13 13 LEU HG H 1 1.317 0.030 . 1 . . . . 13 LEU HG . 11217 1 86 . 1 1 13 13 LEU C C 13 175.876 0.300 . 1 . . . . 13 LEU C . 11217 1 87 . 1 1 13 13 LEU CA C 13 55.279 0.300 . 1 . . . . 13 LEU CA . 11217 1 88 . 1 1 13 13 LEU CB C 13 43.061 0.300 . 1 . . . . 13 LEU CB . 11217 1 89 . 1 1 13 13 LEU CD1 C 13 25.198 0.300 . 2 . . . . 13 LEU CD1 . 11217 1 90 . 1 1 13 13 LEU CD2 C 13 21.892 0.300 . 2 . . . . 13 LEU CD2 . 11217 1 91 . 1 1 13 13 LEU CG C 13 26.741 0.300 . 1 . . . . 13 LEU CG . 11217 1 92 . 1 1 13 13 LEU N N 15 123.636 0.300 . 1 . . . . 13 LEU N . 11217 1 93 . 1 1 14 14 TYR H H 1 6.665 0.030 . 1 . . . . 14 TYR H . 11217 1 94 . 1 1 14 14 TYR HA H 1 4.806 0.030 . 1 . . . . 14 TYR HA . 11217 1 95 . 1 1 14 14 TYR HB2 H 1 2.912 0.030 . 2 . . . . 14 TYR HB2 . 11217 1 96 . 1 1 14 14 TYR HB3 H 1 1.855 0.030 . 2 . . . . 14 TYR HB3 . 11217 1 97 . 1 1 14 14 TYR HD1 H 1 6.531 0.030 . 1 . . . . 14 TYR HD1 . 11217 1 98 . 1 1 14 14 TYR HD2 H 1 6.531 0.030 . 1 . . . . 14 TYR HD2 . 11217 1 99 . 1 1 14 14 TYR HE1 H 1 6.637 0.030 . 1 . . . . 14 TYR HE1 . 11217 1 100 . 1 1 14 14 TYR HE2 H 1 6.637 0.030 . 1 . . . . 14 TYR HE2 . 11217 1 101 . 1 1 14 14 TYR C C 13 172.984 0.300 . 1 . . . . 14 TYR C . 11217 1 102 . 1 1 14 14 TYR CA C 13 54.153 0.300 . 1 . . . . 14 TYR CA . 11217 1 103 . 1 1 14 14 TYR CB C 13 42.219 0.300 . 1 . . . . 14 TYR CB . 11217 1 104 . 1 1 14 14 TYR CD1 C 13 133.241 0.300 . 1 . . . . 14 TYR CD1 . 11217 1 105 . 1 1 14 14 TYR CD2 C 13 133.241 0.300 . 1 . . . . 14 TYR CD2 . 11217 1 106 . 1 1 14 14 TYR CE1 C 13 117.420 0.300 . 1 . . . . 14 TYR CE1 . 11217 1 107 . 1 1 14 14 TYR CE2 C 13 117.420 0.300 . 1 . . . . 14 TYR CE2 . 11217 1 108 . 1 1 14 14 TYR N N 15 112.813 0.300 . 1 . . . . 14 TYR N . 11217 1 109 . 1 1 15 15 LYS H H 1 8.306 0.030 . 1 . . . . 15 LYS H . 11217 1 110 . 1 1 15 15 LYS HA H 1 4.446 0.030 . 1 . . . . 15 LYS HA . 11217 1 111 . 1 1 15 15 LYS HB2 H 1 1.886 0.030 . 1 . . . . 15 LYS HB2 . 11217 1 112 . 1 1 15 15 LYS HB3 H 1 1.886 0.030 . 1 . . . . 15 LYS HB3 . 11217 1 113 . 1 1 15 15 LYS HD2 H 1 1.768 0.030 . 1 . . . . 15 LYS HD2 . 11217 1 114 . 1 1 15 15 LYS HD3 H 1 1.768 0.030 . 1 . . . . 15 LYS HD3 . 11217 1 115 . 1 1 15 15 LYS HE2 H 1 2.994 0.030 . 2 . . . . 15 LYS HE2 . 11217 1 116 . 1 1 15 15 LYS HE3 H 1 2.955 0.030 . 2 . . . . 15 LYS HE3 . 11217 1 117 . 1 1 15 15 LYS HG2 H 1 1.440 0.030 . 2 . . . . 15 LYS HG2 . 11217 1 118 . 1 1 15 15 LYS HG3 H 1 1.580 0.030 . 2 . . . . 15 LYS HG3 . 11217 1 119 . 1 1 15 15 LYS C C 13 175.178 0.300 . 1 . . . . 15 LYS C . 11217 1 120 . 1 1 15 15 LYS CA C 13 55.906 0.300 . 1 . . . . 15 LYS CA . 11217 1 121 . 1 1 15 15 LYS CB C 13 33.758 0.300 . 1 . . . . 15 LYS CB . 11217 1 122 . 1 1 15 15 LYS CD C 13 29.722 0.300 . 1 . . . . 15 LYS CD . 11217 1 123 . 1 1 15 15 LYS CE C 13 42.053 0.300 . 1 . . . . 15 LYS CE . 11217 1 124 . 1 1 15 15 LYS CG C 13 25.106 0.300 . 1 . . . . 15 LYS CG . 11217 1 125 . 1 1 15 15 LYS N N 15 117.934 0.300 . 1 . . . . 15 LYS N . 11217 1 126 . 1 1 16 16 PHE H H 1 8.804 0.030 . 1 . . . . 16 PHE H . 11217 1 127 . 1 1 16 16 PHE HA H 1 5.263 0.030 . 1 . . . . 16 PHE HA . 11217 1 128 . 1 1 16 16 PHE HB2 H 1 3.290 0.030 . 2 . . . . 16 PHE HB2 . 11217 1 129 . 1 1 16 16 PHE HB3 H 1 3.132 0.030 . 2 . . . . 16 PHE HB3 . 11217 1 130 . 1 1 16 16 PHE HD1 H 1 7.723 0.030 . 1 . . . . 16 PHE HD1 . 11217 1 131 . 1 1 16 16 PHE HD2 H 1 7.723 0.030 . 1 . . . . 16 PHE HD2 . 11217 1 132 . 1 1 16 16 PHE HE1 H 1 7.580 0.030 . 1 . . . . 16 PHE HE1 . 11217 1 133 . 1 1 16 16 PHE HE2 H 1 7.580 0.030 . 1 . . . . 16 PHE HE2 . 11217 1 134 . 1 1 16 16 PHE HZ H 1 7.583 0.030 . 1 . . . . 16 PHE HZ . 11217 1 135 . 1 1 16 16 PHE C C 13 173.256 0.300 . 1 . . . . 16 PHE C . 11217 1 136 . 1 1 16 16 PHE CA C 13 57.144 0.300 . 1 . . . . 16 PHE CA . 11217 1 137 . 1 1 16 16 PHE CB C 13 43.248 0.300 . 1 . . . . 16 PHE CB . 11217 1 138 . 1 1 16 16 PHE CD1 C 13 132.261 0.300 . 1 . . . . 16 PHE CD1 . 11217 1 139 . 1 1 16 16 PHE CD2 C 13 132.261 0.300 . 1 . . . . 16 PHE CD2 . 11217 1 140 . 1 1 16 16 PHE CE1 C 13 131.352 0.300 . 1 . . . . 16 PHE CE1 . 11217 1 141 . 1 1 16 16 PHE CE2 C 13 131.352 0.300 . 1 . . . . 16 PHE CE2 . 11217 1 142 . 1 1 16 16 PHE CZ C 13 129.976 0.300 . 1 . . . . 16 PHE CZ . 11217 1 143 . 1 1 16 16 PHE N N 15 125.815 0.300 . 1 . . . . 16 PHE N . 11217 1 144 . 1 1 17 17 VAL H H 1 8.084 0.030 . 1 . . . . 17 VAL H . 11217 1 145 . 1 1 17 17 VAL HA H 1 4.316 0.030 . 1 . . . . 17 VAL HA . 11217 1 146 . 1 1 17 17 VAL HB H 1 1.864 0.030 . 1 . . . . 17 VAL HB . 11217 1 147 . 1 1 17 17 VAL HG11 H 1 0.955 0.030 . 1 . . . . 17 VAL HG1 . 11217 1 148 . 1 1 17 17 VAL HG12 H 1 0.955 0.030 . 1 . . . . 17 VAL HG1 . 11217 1 149 . 1 1 17 17 VAL HG13 H 1 0.955 0.030 . 1 . . . . 17 VAL HG1 . 11217 1 150 . 1 1 17 17 VAL HG21 H 1 0.891 0.030 . 1 . . . . 17 VAL HG2 . 11217 1 151 . 1 1 17 17 VAL HG22 H 1 0.891 0.030 . 1 . . . . 17 VAL HG2 . 11217 1 152 . 1 1 17 17 VAL HG23 H 1 0.891 0.030 . 1 . . . . 17 VAL HG2 . 11217 1 153 . 1 1 17 17 VAL C C 13 173.133 0.300 . 1 . . . . 17 VAL C . 11217 1 154 . 1 1 17 17 VAL CA C 13 58.653 0.300 . 1 . . . . 17 VAL CA . 11217 1 155 . 1 1 17 17 VAL CB C 13 32.795 0.300 . 1 . . . . 17 VAL CB . 11217 1 156 . 1 1 17 17 VAL CG1 C 13 21.017 0.300 . 2 . . . . 17 VAL CG1 . 11217 1 157 . 1 1 17 17 VAL CG2 C 13 20.451 0.300 . 2 . . . . 17 VAL CG2 . 11217 1 158 . 1 1 17 17 VAL N N 15 129.271 0.300 . 1 . . . . 17 VAL N . 11217 1 159 . 1 1 18 18 PRO HA H 1 3.934 0.030 . 1 . . . . 18 PRO HA . 11217 1 160 . 1 1 18 18 PRO HB2 H 1 2.181 0.030 . 2 . . . . 18 PRO HB2 . 11217 1 161 . 1 1 18 18 PRO HB3 H 1 1.992 0.030 . 2 . . . . 18 PRO HB3 . 11217 1 162 . 1 1 18 18 PRO HD2 H 1 3.647 0.030 . 2 . . . . 18 PRO HD2 . 11217 1 163 . 1 1 18 18 PRO HD3 H 1 3.689 0.030 . 2 . . . . 18 PRO HD3 . 11217 1 164 . 1 1 18 18 PRO HG2 H 1 1.731 0.030 . 2 . . . . 18 PRO HG2 . 11217 1 165 . 1 1 18 18 PRO HG3 H 1 2.120 0.030 . 2 . . . . 18 PRO HG3 . 11217 1 166 . 1 1 18 18 PRO C C 13 176.070 0.300 . 1 . . . . 18 PRO C . 11217 1 167 . 1 1 18 18 PRO CA C 13 63.381 0.300 . 1 . . . . 18 PRO CA . 11217 1 168 . 1 1 18 18 PRO CB C 13 33.748 0.300 . 1 . . . . 18 PRO CB . 11217 1 169 . 1 1 18 18 PRO CD C 13 50.864 0.300 . 1 . . . . 18 PRO CD . 11217 1 170 . 1 1 18 18 PRO CG C 13 27.492 0.300 . 1 . . . . 18 PRO CG . 11217 1 171 . 1 1 19 19 GLN H H 1 9.467 0.030 . 1 . . . . 19 GLN H . 11217 1 172 . 1 1 19 19 GLN HA H 1 4.394 0.030 . 1 . . . . 19 GLN HA . 11217 1 173 . 1 1 19 19 GLN HB2 H 1 2.210 0.030 . 2 . . . . 19 GLN HB2 . 11217 1 174 . 1 1 19 19 GLN HB3 H 1 2.070 0.030 . 2 . . . . 19 GLN HB3 . 11217 1 175 . 1 1 19 19 GLN HE21 H 1 7.550 0.030 . 2 . . . . 19 GLN HE21 . 11217 1 176 . 1 1 19 19 GLN HE22 H 1 6.859 0.030 . 2 . . . . 19 GLN HE22 . 11217 1 177 . 1 1 19 19 GLN HG2 H 1 2.446 0.030 . 2 . . . . 19 GLN HG2 . 11217 1 178 . 1 1 19 19 GLN HG3 H 1 2.382 0.030 . 2 . . . . 19 GLN HG3 . 11217 1 179 . 1 1 19 19 GLN C C 13 175.877 0.300 . 1 . . . . 19 GLN C . 11217 1 180 . 1 1 19 19 GLN CA C 13 56.096 0.300 . 1 . . . . 19 GLN CA . 11217 1 181 . 1 1 19 19 GLN CB C 13 31.200 0.300 . 1 . . . . 19 GLN CB . 11217 1 182 . 1 1 19 19 GLN CG C 13 34.073 0.300 . 1 . . . . 19 GLN CG . 11217 1 183 . 1 1 19 19 GLN N N 15 121.862 0.300 . 1 . . . . 19 GLN N . 11217 1 184 . 1 1 19 19 GLN NE2 N 15 113.123 0.300 . 1 . . . . 19 GLN NE2 . 11217 1 185 . 1 1 20 20 GLU H H 1 8.234 0.030 . 1 . . . . 20 GLU H . 11217 1 186 . 1 1 20 20 GLU HA H 1 4.595 0.030 . 1 . . . . 20 GLU HA . 11217 1 187 . 1 1 20 20 GLU HB2 H 1 2.229 0.030 . 2 . . . . 20 GLU HB2 . 11217 1 188 . 1 1 20 20 GLU HB3 H 1 1.782 0.030 . 2 . . . . 20 GLU HB3 . 11217 1 189 . 1 1 20 20 GLU HG2 H 1 2.185 0.030 . 2 . . . . 20 GLU HG2 . 11217 1 190 . 1 1 20 20 GLU HG3 H 1 2.267 0.030 . 2 . . . . 20 GLU HG3 . 11217 1 191 . 1 1 20 20 GLU C C 13 177.790 0.300 . 1 . . . . 20 GLU C . 11217 1 192 . 1 1 20 20 GLU CA C 13 54.182 0.300 . 1 . . . . 20 GLU CA . 11217 1 193 . 1 1 20 20 GLU CB C 13 31.885 0.300 . 1 . . . . 20 GLU CB . 11217 1 194 . 1 1 20 20 GLU CG C 13 35.701 0.300 . 1 . . . . 20 GLU CG . 11217 1 195 . 1 1 20 20 GLU N N 15 119.496 0.300 . 1 . . . . 20 GLU N . 11217 1 196 . 1 1 21 21 ASN H H 1 8.918 0.030 . 1 . . . . 21 ASN H . 11217 1 197 . 1 1 21 21 ASN HA H 1 4.439 0.030 . 1 . . . . 21 ASN HA . 11217 1 198 . 1 1 21 21 ASN HB2 H 1 2.862 0.030 . 1 . . . . 21 ASN HB2 . 11217 1 199 . 1 1 21 21 ASN HB3 H 1 2.862 0.030 . 1 . . . . 21 ASN HB3 . 11217 1 200 . 1 1 21 21 ASN HD21 H 1 7.733 0.030 . 2 . . . . 21 ASN HD21 . 11217 1 201 . 1 1 21 21 ASN HD22 H 1 6.981 0.030 . 2 . . . . 21 ASN HD22 . 11217 1 202 . 1 1 21 21 ASN C C 13 176.503 0.300 . 1 . . . . 21 ASN C . 11217 1 203 . 1 1 21 21 ASN CA C 13 56.260 0.300 . 1 . . . . 21 ASN CA . 11217 1 204 . 1 1 21 21 ASN CB C 13 38.542 0.300 . 1 . . . . 21 ASN CB . 11217 1 205 . 1 1 21 21 ASN N N 15 119.372 0.300 . 1 . . . . 21 ASN N . 11217 1 206 . 1 1 21 21 ASN ND2 N 15 113.017 0.300 . 1 . . . . 21 ASN ND2 . 11217 1 207 . 1 1 22 22 GLU H H 1 8.351 0.030 . 1 . . . . 22 GLU H . 11217 1 208 . 1 1 22 22 GLU HA H 1 4.569 0.030 . 1 . . . . 22 GLU HA . 11217 1 209 . 1 1 22 22 GLU HB2 H 1 2.575 0.030 . 2 . . . . 22 GLU HB2 . 11217 1 210 . 1 1 22 22 GLU HB3 H 1 2.236 0.030 . 2 . . . . 22 GLU HB3 . 11217 1 211 . 1 1 22 22 GLU HG2 H 1 2.346 0.030 . 2 . . . . 22 GLU HG2 . 11217 1 212 . 1 1 22 22 GLU HG3 H 1 2.384 0.030 . 2 . . . . 22 GLU HG3 . 11217 1 213 . 1 1 22 22 GLU C C 13 175.668 0.300 . 1 . . . . 22 GLU C . 11217 1 214 . 1 1 22 22 GLU CA C 13 56.848 0.300 . 1 . . . . 22 GLU CA . 11217 1 215 . 1 1 22 22 GLU CB C 13 29.360 0.300 . 1 . . . . 22 GLU CB . 11217 1 216 . 1 1 22 22 GLU CG C 13 37.196 0.300 . 1 . . . . 22 GLU CG . 11217 1 217 . 1 1 22 22 GLU N N 15 115.897 0.300 . 1 . . . . 22 GLU N . 11217 1 218 . 1 1 23 23 ASP H H 1 7.561 0.030 . 1 . . . . 23 ASP H . 11217 1 219 . 1 1 23 23 ASP HA H 1 5.318 0.030 . 1 . . . . 23 ASP HA . 11217 1 220 . 1 1 23 23 ASP HB2 H 1 2.976 0.030 . 2 . . . . 23 ASP HB2 . 11217 1 221 . 1 1 23 23 ASP HB3 H 1 2.917 0.030 . 2 . . . . 23 ASP HB3 . 11217 1 222 . 1 1 23 23 ASP C C 13 175.875 0.300 . 1 . . . . 23 ASP C . 11217 1 223 . 1 1 23 23 ASP CA C 13 54.939 0.300 . 1 . . . . 23 ASP CA . 11217 1 224 . 1 1 23 23 ASP CB C 13 42.286 0.300 . 1 . . . . 23 ASP CB . 11217 1 225 . 1 1 23 23 ASP N N 15 121.363 0.300 . 1 . . . . 23 ASP N . 11217 1 226 . 1 1 24 24 LEU H H 1 9.813 0.030 . 1 . . . . 24 LEU H . 11217 1 227 . 1 1 24 24 LEU HA H 1 4.403 0.030 . 1 . . . . 24 LEU HA . 11217 1 228 . 1 1 24 24 LEU HB2 H 1 1.996 0.030 . 2 . . . . 24 LEU HB2 . 11217 1 229 . 1 1 24 24 LEU HB3 H 1 0.895 0.030 . 2 . . . . 24 LEU HB3 . 11217 1 230 . 1 1 24 24 LEU HD11 H 1 0.617 0.030 . 1 . . . . 24 LEU HD1 . 11217 1 231 . 1 1 24 24 LEU HD12 H 1 0.617 0.030 . 1 . . . . 24 LEU HD1 . 11217 1 232 . 1 1 24 24 LEU HD13 H 1 0.617 0.030 . 1 . . . . 24 LEU HD1 . 11217 1 233 . 1 1 24 24 LEU HD21 H 1 0.737 0.030 . 1 . . . . 24 LEU HD2 . 11217 1 234 . 1 1 24 24 LEU HD22 H 1 0.737 0.030 . 1 . . . . 24 LEU HD2 . 11217 1 235 . 1 1 24 24 LEU HD23 H 1 0.737 0.030 . 1 . . . . 24 LEU HD2 . 11217 1 236 . 1 1 24 24 LEU HG H 1 1.362 0.030 . 1 . . . . 24 LEU HG . 11217 1 237 . 1 1 24 24 LEU C C 13 173.233 0.300 . 1 . . . . 24 LEU C . 11217 1 238 . 1 1 24 24 LEU CA C 13 53.453 0.300 . 1 . . . . 24 LEU CA . 11217 1 239 . 1 1 24 24 LEU CB C 13 44.607 0.300 . 1 . . . . 24 LEU CB . 11217 1 240 . 1 1 24 24 LEU CD1 C 13 25.634 0.300 . 2 . . . . 24 LEU CD1 . 11217 1 241 . 1 1 24 24 LEU CD2 C 13 23.485 0.300 . 2 . . . . 24 LEU CD2 . 11217 1 242 . 1 1 24 24 LEU CG C 13 26.423 0.300 . 1 . . . . 24 LEU CG . 11217 1 243 . 1 1 24 24 LEU N N 15 126.556 0.300 . 1 . . . . 24 LEU N . 11217 1 244 . 1 1 25 25 GLU H H 1 8.177 0.030 . 1 . . . . 25 GLU H . 11217 1 245 . 1 1 25 25 GLU HA H 1 4.427 0.030 . 1 . . . . 25 GLU HA . 11217 1 246 . 1 1 25 25 GLU HB2 H 1 1.951 0.030 . 2 . . . . 25 GLU HB2 . 11217 1 247 . 1 1 25 25 GLU HB3 H 1 1.883 0.030 . 2 . . . . 25 GLU HB3 . 11217 1 248 . 1 1 25 25 GLU HG2 H 1 2.548 0.030 . 2 . . . . 25 GLU HG2 . 11217 1 249 . 1 1 25 25 GLU HG3 H 1 2.172 0.030 . 2 . . . . 25 GLU HG3 . 11217 1 250 . 1 1 25 25 GLU C C 13 176.727 0.300 . 1 . . . . 25 GLU C . 11217 1 251 . 1 1 25 25 GLU CA C 13 56.757 0.300 . 1 . . . . 25 GLU CA . 11217 1 252 . 1 1 25 25 GLU CB C 13 29.679 0.300 . 1 . . . . 25 GLU CB . 11217 1 253 . 1 1 25 25 GLU CG C 13 36.044 0.300 . 1 . . . . 25 GLU CG . 11217 1 254 . 1 1 25 25 GLU N N 15 124.056 0.300 . 1 . . . . 25 GLU N . 11217 1 255 . 1 1 26 26 MET H H 1 8.759 0.030 . 1 . . . . 26 MET H . 11217 1 256 . 1 1 26 26 MET HA H 1 5.077 0.030 . 1 . . . . 26 MET HA . 11217 1 257 . 1 1 26 26 MET HB2 H 1 2.165 0.030 . 2 . . . . 26 MET HB2 . 11217 1 258 . 1 1 26 26 MET HB3 H 1 1.939 0.030 . 2 . . . . 26 MET HB3 . 11217 1 259 . 1 1 26 26 MET HE1 H 1 1.902 0.030 . 1 . . . . 26 MET HE . 11217 1 260 . 1 1 26 26 MET HE2 H 1 1.902 0.030 . 1 . . . . 26 MET HE . 11217 1 261 . 1 1 26 26 MET HE3 H 1 1.902 0.030 . 1 . . . . 26 MET HE . 11217 1 262 . 1 1 26 26 MET HG2 H 1 2.814 0.030 . 2 . . . . 26 MET HG2 . 11217 1 263 . 1 1 26 26 MET HG3 H 1 2.361 0.030 . 2 . . . . 26 MET HG3 . 11217 1 264 . 1 1 26 26 MET C C 13 174.724 0.300 . 1 . . . . 26 MET C . 11217 1 265 . 1 1 26 26 MET CA C 13 54.820 0.300 . 1 . . . . 26 MET CA . 11217 1 266 . 1 1 26 26 MET CB C 13 37.593 0.300 . 1 . . . . 26 MET CB . 11217 1 267 . 1 1 26 26 MET CE C 13 16.910 0.300 . 1 . . . . 26 MET CE . 11217 1 268 . 1 1 26 26 MET CG C 13 30.251 0.300 . 1 . . . . 26 MET CG . 11217 1 269 . 1 1 26 26 MET N N 15 122.152 0.300 . 1 . . . . 26 MET N . 11217 1 270 . 1 1 27 27 ARG H H 1 9.293 0.030 . 1 . . . . 27 ARG H . 11217 1 271 . 1 1 27 27 ARG HA H 1 4.703 0.030 . 1 . . . . 27 ARG HA . 11217 1 272 . 1 1 27 27 ARG HB2 H 1 1.791 0.030 . 2 . . . . 27 ARG HB2 . 11217 1 273 . 1 1 27 27 ARG HB3 H 1 1.692 0.030 . 2 . . . . 27 ARG HB3 . 11217 1 274 . 1 1 27 27 ARG HD2 H 1 3.231 0.030 . 1 . . . . 27 ARG HD2 . 11217 1 275 . 1 1 27 27 ARG HD3 H 1 3.231 0.030 . 1 . . . . 27 ARG HD3 . 11217 1 276 . 1 1 27 27 ARG HG2 H 1 1.636 0.030 . 2 . . . . 27 ARG HG2 . 11217 1 277 . 1 1 27 27 ARG HG3 H 1 1.706 0.030 . 2 . . . . 27 ARG HG3 . 11217 1 278 . 1 1 27 27 ARG C C 13 172.361 0.300 . 1 . . . . 27 ARG C . 11217 1 279 . 1 1 27 27 ARG CA C 13 52.926 0.300 . 1 . . . . 27 ARG CA . 11217 1 280 . 1 1 27 27 ARG CB C 13 30.543 0.300 . 1 . . . . 27 ARG CB . 11217 1 281 . 1 1 27 27 ARG CD C 13 43.231 0.300 . 1 . . . . 27 ARG CD . 11217 1 282 . 1 1 27 27 ARG CG C 13 27.029 0.300 . 1 . . . . 27 ARG CG . 11217 1 283 . 1 1 27 27 ARG N N 15 124.434 0.300 . 1 . . . . 27 ARG N . 11217 1 284 . 1 1 28 28 PRO HA H 1 3.703 0.030 . 1 . . . . 28 PRO HA . 11217 1 285 . 1 1 28 28 PRO HB2 H 1 1.949 0.030 . 2 . . . . 28 PRO HB2 . 11217 1 286 . 1 1 28 28 PRO HB3 H 1 1.807 0.030 . 2 . . . . 28 PRO HB3 . 11217 1 287 . 1 1 28 28 PRO HD2 H 1 3.374 0.030 . 2 . . . . 28 PRO HD2 . 11217 1 288 . 1 1 28 28 PRO HD3 H 1 3.620 0.030 . 2 . . . . 28 PRO HD3 . 11217 1 289 . 1 1 28 28 PRO HG2 H 1 2.207 0.030 . 2 . . . . 28 PRO HG2 . 11217 1 290 . 1 1 28 28 PRO HG3 H 1 1.636 0.030 . 2 . . . . 28 PRO HG3 . 11217 1 291 . 1 1 28 28 PRO C C 13 177.522 0.300 . 1 . . . . 28 PRO C . 11217 1 292 . 1 1 28 28 PRO CA C 13 63.429 0.300 . 1 . . . . 28 PRO CA . 11217 1 293 . 1 1 28 28 PRO CB C 13 30.923 0.300 . 1 . . . . 28 PRO CB . 11217 1 294 . 1 1 28 28 PRO CD C 13 50.087 0.300 . 1 . . . . 28 PRO CD . 11217 1 295 . 1 1 28 28 PRO CG C 13 28.244 0.300 . 1 . . . . 28 PRO CG . 11217 1 296 . 1 1 29 29 GLY H H 1 8.887 0.030 . 1 . . . . 29 GLY H . 11217 1 297 . 1 1 29 29 GLY HA2 H 1 4.418 0.030 . 2 . . . . 29 GLY HA2 . 11217 1 298 . 1 1 29 29 GLY HA3 H 1 3.385 0.030 . 2 . . . . 29 GLY HA3 . 11217 1 299 . 1 1 29 29 GLY C C 13 174.614 0.300 . 1 . . . . 29 GLY C . 11217 1 300 . 1 1 29 29 GLY CA C 13 44.722 0.300 . 1 . . . . 29 GLY CA . 11217 1 301 . 1 1 29 29 GLY N N 15 112.826 0.300 . 1 . . . . 29 GLY N . 11217 1 302 . 1 1 30 30 ASP H H 1 8.116 0.030 . 1 . . . . 30 ASP H . 11217 1 303 . 1 1 30 30 ASP HA H 1 4.530 0.030 . 1 . . . . 30 ASP HA . 11217 1 304 . 1 1 30 30 ASP HB2 H 1 2.717 0.030 . 2 . . . . 30 ASP HB2 . 11217 1 305 . 1 1 30 30 ASP HB3 H 1 2.431 0.030 . 2 . . . . 30 ASP HB3 . 11217 1 306 . 1 1 30 30 ASP C C 13 174.742 0.300 . 1 . . . . 30 ASP C . 11217 1 307 . 1 1 30 30 ASP CA C 13 55.910 0.300 . 1 . . . . 30 ASP CA . 11217 1 308 . 1 1 30 30 ASP CB C 13 42.073 0.300 . 1 . . . . 30 ASP CB . 11217 1 309 . 1 1 30 30 ASP N N 15 122.279 0.300 . 1 . . . . 30 ASP N . 11217 1 310 . 1 1 31 31 ILE H H 1 8.226 0.030 . 1 . . . . 31 ILE H . 11217 1 311 . 1 1 31 31 ILE HA H 1 4.779 0.030 . 1 . . . . 31 ILE HA . 11217 1 312 . 1 1 31 31 ILE HB H 1 1.922 0.030 . 1 . . . . 31 ILE HB . 11217 1 313 . 1 1 31 31 ILE HD11 H 1 0.818 0.030 . 1 . . . . 31 ILE HD1 . 11217 1 314 . 1 1 31 31 ILE HD12 H 1 0.818 0.030 . 1 . . . . 31 ILE HD1 . 11217 1 315 . 1 1 31 31 ILE HD13 H 1 0.818 0.030 . 1 . . . . 31 ILE HD1 . 11217 1 316 . 1 1 31 31 ILE HG12 H 1 1.358 0.030 . 2 . . . . 31 ILE HG12 . 11217 1 317 . 1 1 31 31 ILE HG13 H 1 1.635 0.030 . 2 . . . . 31 ILE HG13 . 11217 1 318 . 1 1 31 31 ILE HG21 H 1 0.887 0.030 . 1 . . . . 31 ILE HG2 . 11217 1 319 . 1 1 31 31 ILE HG22 H 1 0.887 0.030 . 1 . . . . 31 ILE HG2 . 11217 1 320 . 1 1 31 31 ILE HG23 H 1 0.887 0.030 . 1 . . . . 31 ILE HG2 . 11217 1 321 . 1 1 31 31 ILE C C 13 175.686 0.300 . 1 . . . . 31 ILE C . 11217 1 322 . 1 1 31 31 ILE CA C 13 59.684 0.300 . 1 . . . . 31 ILE CA . 11217 1 323 . 1 1 31 31 ILE CB C 13 37.203 0.300 . 1 . . . . 31 ILE CB . 11217 1 324 . 1 1 31 31 ILE CD1 C 13 11.314 0.300 . 1 . . . . 31 ILE CD1 . 11217 1 325 . 1 1 31 31 ILE CG1 C 13 26.981 0.300 . 1 . . . . 31 ILE CG1 . 11217 1 326 . 1 1 31 31 ILE CG2 C 13 17.444 0.300 . 1 . . . . 31 ILE CG2 . 11217 1 327 . 1 1 31 31 ILE N N 15 120.504 0.300 . 1 . . . . 31 ILE N . 11217 1 328 . 1 1 32 32 ILE H H 1 9.401 0.030 . 1 . . . . 32 ILE H . 11217 1 329 . 1 1 32 32 ILE HA H 1 4.551 0.030 . 1 . . . . 32 ILE HA . 11217 1 330 . 1 1 32 32 ILE HB H 1 1.425 0.030 . 1 . . . . 32 ILE HB . 11217 1 331 . 1 1 32 32 ILE HD11 H 1 0.437 0.030 . 1 . . . . 32 ILE HD1 . 11217 1 332 . 1 1 32 32 ILE HD12 H 1 0.437 0.030 . 1 . . . . 32 ILE HD1 . 11217 1 333 . 1 1 32 32 ILE HD13 H 1 0.437 0.030 . 1 . . . . 32 ILE HD1 . 11217 1 334 . 1 1 32 32 ILE HG12 H 1 1.127 0.030 . 2 . . . . 32 ILE HG12 . 11217 1 335 . 1 1 32 32 ILE HG13 H 1 0.552 0.030 . 2 . . . . 32 ILE HG13 . 11217 1 336 . 1 1 32 32 ILE HG21 H 1 0.545 0.030 . 1 . . . . 32 ILE HG2 . 11217 1 337 . 1 1 32 32 ILE HG22 H 1 0.545 0.030 . 1 . . . . 32 ILE HG2 . 11217 1 338 . 1 1 32 32 ILE HG23 H 1 0.545 0.030 . 1 . . . . 32 ILE HG2 . 11217 1 339 . 1 1 32 32 ILE C C 13 176.724 0.300 . 1 . . . . 32 ILE C . 11217 1 340 . 1 1 32 32 ILE CA C 13 59.813 0.300 . 1 . . . . 32 ILE CA . 11217 1 341 . 1 1 32 32 ILE CB C 13 42.603 0.300 . 1 . . . . 32 ILE CB . 11217 1 342 . 1 1 32 32 ILE CD1 C 13 16.994 0.300 . 1 . . . . 32 ILE CD1 . 11217 1 343 . 1 1 32 32 ILE CG1 C 13 29.351 0.300 . 1 . . . . 32 ILE CG1 . 11217 1 344 . 1 1 32 32 ILE CG2 C 13 19.060 0.300 . 1 . . . . 32 ILE CG2 . 11217 1 345 . 1 1 32 32 ILE N N 15 130.022 0.300 . 1 . . . . 32 ILE N . 11217 1 346 . 1 1 33 33 THR H H 1 9.011 0.030 . 1 . . . . 33 THR H . 11217 1 347 . 1 1 33 33 THR HA H 1 4.788 0.030 . 1 . . . . 33 THR HA . 11217 1 348 . 1 1 33 33 THR HB H 1 4.017 0.030 . 1 . . . . 33 THR HB . 11217 1 349 . 1 1 33 33 THR HG21 H 1 1.179 0.030 . 1 . . . . 33 THR HG2 . 11217 1 350 . 1 1 33 33 THR HG22 H 1 1.179 0.030 . 1 . . . . 33 THR HG2 . 11217 1 351 . 1 1 33 33 THR HG23 H 1 1.179 0.030 . 1 . . . . 33 THR HG2 . 11217 1 352 . 1 1 33 33 THR C C 13 174.290 0.300 . 1 . . . . 33 THR C . 11217 1 353 . 1 1 33 33 THR CA C 13 62.162 0.300 . 1 . . . . 33 THR CA . 11217 1 354 . 1 1 33 33 THR CB C 13 69.788 0.300 . 1 . . . . 33 THR CB . 11217 1 355 . 1 1 33 33 THR CG2 C 13 20.879 0.300 . 1 . . . . 33 THR CG2 . 11217 1 356 . 1 1 33 33 THR N N 15 122.930 0.300 . 1 . . . . 33 THR N . 11217 1 357 . 1 1 34 34 LEU H H 1 9.007 0.030 . 1 . . . . 34 LEU H . 11217 1 358 . 1 1 34 34 LEU HA H 1 4.252 0.030 . 1 . . . . 34 LEU HA . 11217 1 359 . 1 1 34 34 LEU HB2 H 1 1.931 0.030 . 2 . . . . 34 LEU HB2 . 11217 1 360 . 1 1 34 34 LEU HB3 H 1 1.402 0.030 . 2 . . . . 34 LEU HB3 . 11217 1 361 . 1 1 34 34 LEU HD11 H 1 0.343 0.030 . 1 . . . . 34 LEU HD1 . 11217 1 362 . 1 1 34 34 LEU HD12 H 1 0.343 0.030 . 1 . . . . 34 LEU HD1 . 11217 1 363 . 1 1 34 34 LEU HD13 H 1 0.343 0.030 . 1 . . . . 34 LEU HD1 . 11217 1 364 . 1 1 34 34 LEU HD21 H 1 0.637 0.030 . 1 . . . . 34 LEU HD2 . 11217 1 365 . 1 1 34 34 LEU HD22 H 1 0.637 0.030 . 1 . . . . 34 LEU HD2 . 11217 1 366 . 1 1 34 34 LEU HD23 H 1 0.637 0.030 . 1 . . . . 34 LEU HD2 . 11217 1 367 . 1 1 34 34 LEU HG H 1 1.256 0.030 . 1 . . . . 34 LEU HG . 11217 1 368 . 1 1 34 34 LEU C C 13 175.877 0.300 . 1 . . . . 34 LEU C . 11217 1 369 . 1 1 34 34 LEU CA C 13 56.120 0.300 . 1 . . . . 34 LEU CA . 11217 1 370 . 1 1 34 34 LEU CB C 13 43.475 0.300 . 1 . . . . 34 LEU CB . 11217 1 371 . 1 1 34 34 LEU CD1 C 13 25.226 0.300 . 2 . . . . 34 LEU CD1 . 11217 1 372 . 1 1 34 34 LEU CD2 C 13 24.351 0.300 . 2 . . . . 34 LEU CD2 . 11217 1 373 . 1 1 34 34 LEU CG C 13 26.976 0.300 . 1 . . . . 34 LEU CG . 11217 1 374 . 1 1 34 34 LEU N N 15 129.960 0.300 . 1 . . . . 34 LEU N . 11217 1 375 . 1 1 35 35 LEU H H 1 9.106 0.030 . 1 . . . . 35 LEU H . 11217 1 376 . 1 1 35 35 LEU HA H 1 4.594 0.030 . 1 . . . . 35 LEU HA . 11217 1 377 . 1 1 35 35 LEU HB2 H 1 1.574 0.030 . 2 . . . . 35 LEU HB2 . 11217 1 378 . 1 1 35 35 LEU HB3 H 1 1.239 0.030 . 2 . . . . 35 LEU HB3 . 11217 1 379 . 1 1 35 35 LEU HD11 H 1 0.807 0.030 . 1 . . . . 35 LEU HD1 . 11217 1 380 . 1 1 35 35 LEU HD12 H 1 0.807 0.030 . 1 . . . . 35 LEU HD1 . 11217 1 381 . 1 1 35 35 LEU HD13 H 1 0.807 0.030 . 1 . . . . 35 LEU HD1 . 11217 1 382 . 1 1 35 35 LEU HD21 H 1 0.839 0.030 . 1 . . . . 35 LEU HD2 . 11217 1 383 . 1 1 35 35 LEU HD22 H 1 0.839 0.030 . 1 . . . . 35 LEU HD2 . 11217 1 384 . 1 1 35 35 LEU HD23 H 1 0.839 0.030 . 1 . . . . 35 LEU HD2 . 11217 1 385 . 1 1 35 35 LEU HG H 1 1.619 0.030 . 1 . . . . 35 LEU HG . 11217 1 386 . 1 1 35 35 LEU C C 13 176.894 0.300 . 1 . . . . 35 LEU C . 11217 1 387 . 1 1 35 35 LEU CA C 13 55.653 0.300 . 1 . . . . 35 LEU CA . 11217 1 388 . 1 1 35 35 LEU CB C 13 43.742 0.300 . 1 . . . . 35 LEU CB . 11217 1 389 . 1 1 35 35 LEU CD1 C 13 26.367 0.300 . 2 . . . . 35 LEU CD1 . 11217 1 390 . 1 1 35 35 LEU CD2 C 13 22.479 0.300 . 2 . . . . 35 LEU CD2 . 11217 1 391 . 1 1 35 35 LEU CG C 13 27.182 0.300 . 1 . . . . 35 LEU CG . 11217 1 392 . 1 1 35 35 LEU N N 15 125.662 0.300 . 1 . . . . 35 LEU N . 11217 1 393 . 1 1 36 36 GLU H H 1 7.724 0.030 . 1 . . . . 36 GLU H . 11217 1 394 . 1 1 36 36 GLU HA H 1 4.516 0.030 . 1 . . . . 36 GLU HA . 11217 1 395 . 1 1 36 36 GLU HB2 H 1 2.122 0.030 . 2 . . . . 36 GLU HB2 . 11217 1 396 . 1 1 36 36 GLU HB3 H 1 1.877 0.030 . 2 . . . . 36 GLU HB3 . 11217 1 397 . 1 1 36 36 GLU HG2 H 1 2.295 0.030 . 2 . . . . 36 GLU HG2 . 11217 1 398 . 1 1 36 36 GLU HG3 H 1 2.160 0.030 . 2 . . . . 36 GLU HG3 . 11217 1 399 . 1 1 36 36 GLU C C 13 174.187 0.300 . 1 . . . . 36 GLU C . 11217 1 400 . 1 1 36 36 GLU CA C 13 56.344 0.300 . 1 . . . . 36 GLU CA . 11217 1 401 . 1 1 36 36 GLU CB C 13 33.879 0.300 . 1 . . . . 36 GLU CB . 11217 1 402 . 1 1 36 36 GLU CG C 13 36.277 0.300 . 1 . . . . 36 GLU CG . 11217 1 403 . 1 1 36 36 GLU N N 15 116.775 0.300 . 1 . . . . 36 GLU N . 11217 1 404 . 1 1 37 37 ASP H H 1 8.387 0.030 . 1 . . . . 37 ASP H . 11217 1 405 . 1 1 37 37 ASP HA H 1 4.331 0.030 . 1 . . . . 37 ASP HA . 11217 1 406 . 1 1 37 37 ASP HB2 H 1 1.900 0.030 . 2 . . . . 37 ASP HB2 . 11217 1 407 . 1 1 37 37 ASP HB3 H 1 1.420 0.030 . 2 . . . . 37 ASP HB3 . 11217 1 408 . 1 1 37 37 ASP C C 13 175.731 0.300 . 1 . . . . 37 ASP C . 11217 1 409 . 1 1 37 37 ASP CA C 13 52.848 0.300 . 1 . . . . 37 ASP CA . 11217 1 410 . 1 1 37 37 ASP CB C 13 39.395 0.300 . 1 . . . . 37 ASP CB . 11217 1 411 . 1 1 37 37 ASP N N 15 124.022 0.300 . 1 . . . . 37 ASP N . 11217 1 412 . 1 1 38 38 SER H H 1 7.767 0.030 . 1 . . . . 38 SER H . 11217 1 413 . 1 1 38 38 SER HA H 1 4.262 0.030 . 1 . . . . 38 SER HA . 11217 1 414 . 1 1 38 38 SER HB2 H 1 3.953 0.030 . 2 . . . . 38 SER HB2 . 11217 1 415 . 1 1 38 38 SER HB3 H 1 3.799 0.030 . 2 . . . . 38 SER HB3 . 11217 1 416 . 1 1 38 38 SER C C 13 174.545 0.300 . 1 . . . . 38 SER C . 11217 1 417 . 1 1 38 38 SER CA C 13 60.048 0.300 . 1 . . . . 38 SER CA . 11217 1 418 . 1 1 38 38 SER CB C 13 63.509 0.300 . 1 . . . . 38 SER CB . 11217 1 419 . 1 1 38 38 SER N N 15 114.402 0.300 . 1 . . . . 38 SER N . 11217 1 420 . 1 1 39 39 ASN H H 1 8.734 0.030 . 1 . . . . 39 ASN H . 11217 1 421 . 1 1 39 39 ASN HA H 1 4.987 0.030 . 1 . . . . 39 ASN HA . 11217 1 422 . 1 1 39 39 ASN HB2 H 1 3.392 0.030 . 2 . . . . 39 ASN HB2 . 11217 1 423 . 1 1 39 39 ASN HB3 H 1 2.936 0.030 . 2 . . . . 39 ASN HB3 . 11217 1 424 . 1 1 39 39 ASN HD21 H 1 7.130 0.030 . 2 . . . . 39 ASN HD21 . 11217 1 425 . 1 1 39 39 ASN HD22 H 1 7.786 0.030 . 2 . . . . 39 ASN HD22 . 11217 1 426 . 1 1 39 39 ASN C C 13 174.546 0.300 . 1 . . . . 39 ASN C . 11217 1 427 . 1 1 39 39 ASN CA C 13 52.839 0.300 . 1 . . . . 39 ASN CA . 11217 1 428 . 1 1 39 39 ASN CB C 13 40.393 0.300 . 1 . . . . 39 ASN CB . 11217 1 429 . 1 1 39 39 ASN N N 15 121.921 0.300 . 1 . . . . 39 ASN N . 11217 1 430 . 1 1 39 39 ASN ND2 N 15 114.224 0.300 . 1 . . . . 39 ASN ND2 . 11217 1 431 . 1 1 40 40 GLU H H 1 8.675 0.030 . 1 . . . . 40 GLU H . 11217 1 432 . 1 1 40 40 GLU HA H 1 4.289 0.030 . 1 . . . . 40 GLU HA . 11217 1 433 . 1 1 40 40 GLU HB2 H 1 2.113 0.030 . 2 . . . . 40 GLU HB2 . 11217 1 434 . 1 1 40 40 GLU HB3 H 1 2.019 0.030 . 2 . . . . 40 GLU HB3 . 11217 1 435 . 1 1 40 40 GLU HG2 H 1 2.368 0.030 . 2 . . . . 40 GLU HG2 . 11217 1 436 . 1 1 40 40 GLU HG3 H 1 2.336 0.030 . 2 . . . . 40 GLU HG3 . 11217 1 437 . 1 1 40 40 GLU C C 13 176.053 0.300 . 1 . . . . 40 GLU C . 11217 1 438 . 1 1 40 40 GLU CA C 13 58.075 0.300 . 1 . . . . 40 GLU CA . 11217 1 439 . 1 1 40 40 GLU CB C 13 30.310 0.300 . 1 . . . . 40 GLU CB . 11217 1 440 . 1 1 40 40 GLU CG C 13 36.372 0.300 . 1 . . . . 40 GLU CG . 11217 1 441 . 1 1 40 40 GLU N N 15 119.313 0.300 . 1 . . . . 40 GLU N . 11217 1 442 . 1 1 41 41 ASP H H 1 8.246 0.030 . 1 . . . . 41 ASP H . 11217 1 443 . 1 1 41 41 ASP HA H 1 4.413 0.030 . 1 . . . . 41 ASP HA . 11217 1 444 . 1 1 41 41 ASP HB2 H 1 2.530 0.030 . 2 . . . . 41 ASP HB2 . 11217 1 445 . 1 1 41 41 ASP HB3 H 1 2.344 0.030 . 2 . . . . 41 ASP HB3 . 11217 1 446 . 1 1 41 41 ASP C C 13 176.314 0.300 . 1 . . . . 41 ASP C . 11217 1 447 . 1 1 41 41 ASP CA C 13 55.243 0.300 . 1 . . . . 41 ASP CA . 11217 1 448 . 1 1 41 41 ASP CB C 13 42.673 0.300 . 1 . . . . 41 ASP CB . 11217 1 449 . 1 1 41 41 ASP N N 15 114.663 0.300 . 1 . . . . 41 ASP N . 11217 1 450 . 1 1 42 42 TRP H H 1 7.840 0.030 . 1 . . . . 42 TRP H . 11217 1 451 . 1 1 42 42 TRP HA H 1 4.804 0.030 . 1 . . . . 42 TRP HA . 11217 1 452 . 1 1 42 42 TRP HB2 H 1 2.900 0.030 . 2 . . . . 42 TRP HB2 . 11217 1 453 . 1 1 42 42 TRP HB3 H 1 2.784 0.030 . 2 . . . . 42 TRP HB3 . 11217 1 454 . 1 1 42 42 TRP HD1 H 1 7.003 0.030 . 1 . . . . 42 TRP HD1 . 11217 1 455 . 1 1 42 42 TRP HE1 H 1 9.903 0.030 . 1 . . . . 42 TRP HE1 . 11217 1 456 . 1 1 42 42 TRP HE3 H 1 7.089 0.030 . 1 . . . . 42 TRP HE3 . 11217 1 457 . 1 1 42 42 TRP HH2 H 1 7.203 0.030 . 1 . . . . 42 TRP HH2 . 11217 1 458 . 1 1 42 42 TRP HZ2 H 1 7.424 0.030 . 1 . . . . 42 TRP HZ2 . 11217 1 459 . 1 1 42 42 TRP HZ3 H 1 6.647 0.030 . 1 . . . . 42 TRP HZ3 . 11217 1 460 . 1 1 42 42 TRP C C 13 174.142 0.300 . 1 . . . . 42 TRP C . 11217 1 461 . 1 1 42 42 TRP CA C 13 56.288 0.300 . 1 . . . . 42 TRP CA . 11217 1 462 . 1 1 42 42 TRP CB C 13 31.300 0.300 . 1 . . . . 42 TRP CB . 11217 1 463 . 1 1 42 42 TRP CD1 C 13 126.980 0.300 . 1 . . . . 42 TRP CD1 . 11217 1 464 . 1 1 42 42 TRP CE3 C 13 119.484 0.300 . 1 . . . . 42 TRP CE3 . 11217 1 465 . 1 1 42 42 TRP CH2 C 13 124.295 0.300 . 1 . . . . 42 TRP CH2 . 11217 1 466 . 1 1 42 42 TRP CZ2 C 13 114.693 0.300 . 1 . . . . 42 TRP CZ2 . 11217 1 467 . 1 1 42 42 TRP CZ3 C 13 120.667 0.300 . 1 . . . . 42 TRP CZ3 . 11217 1 468 . 1 1 42 42 TRP N N 15 123.040 0.300 . 1 . . . . 42 TRP N . 11217 1 469 . 1 1 42 42 TRP NE1 N 15 128.655 0.300 . 1 . . . . 42 TRP NE1 . 11217 1 470 . 1 1 43 43 TRP H H 1 8.253 0.030 . 1 . . . . 43 TRP H . 11217 1 471 . 1 1 43 43 TRP HA H 1 5.147 0.030 . 1 . . . . 43 TRP HA . 11217 1 472 . 1 1 43 43 TRP HB2 H 1 2.720 0.030 . 2 . . . . 43 TRP HB2 . 11217 1 473 . 1 1 43 43 TRP HB3 H 1 1.852 0.030 . 2 . . . . 43 TRP HB3 . 11217 1 474 . 1 1 43 43 TRP HD1 H 1 7.152 0.030 . 1 . . . . 43 TRP HD1 . 11217 1 475 . 1 1 43 43 TRP HE1 H 1 9.233 0.030 . 1 . . . . 43 TRP HE1 . 11217 1 476 . 1 1 43 43 TRP HE3 H 1 7.033 0.030 . 1 . . . . 43 TRP HE3 . 11217 1 477 . 1 1 43 43 TRP HH2 H 1 7.072 0.030 . 1 . . . . 43 TRP HH2 . 11217 1 478 . 1 1 43 43 TRP HZ2 H 1 7.353 0.030 . 1 . . . . 43 TRP HZ2 . 11217 1 479 . 1 1 43 43 TRP HZ3 H 1 6.164 0.030 . 1 . . . . 43 TRP HZ3 . 11217 1 480 . 1 1 43 43 TRP C C 13 173.062 0.300 . 1 . . . . 43 TRP C . 11217 1 481 . 1 1 43 43 TRP CA C 13 52.820 0.300 . 1 . . . . 43 TRP CA . 11217 1 482 . 1 1 43 43 TRP CB C 13 33.765 0.300 . 1 . . . . 43 TRP CB . 11217 1 483 . 1 1 43 43 TRP CD1 C 13 123.909 0.300 . 1 . . . . 43 TRP CD1 . 11217 1 484 . 1 1 43 43 TRP CE3 C 13 120.647 0.300 . 1 . . . . 43 TRP CE3 . 11217 1 485 . 1 1 43 43 TRP CH2 C 13 123.471 0.300 . 1 . . . . 43 TRP CH2 . 11217 1 486 . 1 1 43 43 TRP CZ2 C 13 114.081 0.300 . 1 . . . . 43 TRP CZ2 . 11217 1 487 . 1 1 43 43 TRP CZ3 C 13 120.679 0.300 . 1 . . . . 43 TRP CZ3 . 11217 1 488 . 1 1 43 43 TRP N N 15 126.150 0.300 . 1 . . . . 43 TRP N . 11217 1 489 . 1 1 43 43 TRP NE1 N 15 127.349 0.300 . 1 . . . . 43 TRP NE1 . 11217 1 490 . 1 1 44 44 LYS H H 1 8.696 0.030 . 1 . . . . 44 LYS H . 11217 1 491 . 1 1 44 44 LYS HA H 1 4.797 0.030 . 1 . . . . 44 LYS HA . 11217 1 492 . 1 1 44 44 LYS HB2 H 1 1.492 0.030 . 2 . . . . 44 LYS HB2 . 11217 1 493 . 1 1 44 44 LYS HB3 H 1 1.247 0.030 . 2 . . . . 44 LYS HB3 . 11217 1 494 . 1 1 44 44 LYS HD2 H 1 1.306 0.030 . 1 . . . . 44 LYS HD2 . 11217 1 495 . 1 1 44 44 LYS HD3 H 1 1.306 0.030 . 1 . . . . 44 LYS HD3 . 11217 1 496 . 1 1 44 44 LYS HE2 H 1 2.431 0.030 . 2 . . . . 44 LYS HE2 . 11217 1 497 . 1 1 44 44 LYS HE3 H 1 2.504 0.030 . 2 . . . . 44 LYS HE3 . 11217 1 498 . 1 1 44 44 LYS HG2 H 1 0.919 0.030 . 2 . . . . 44 LYS HG2 . 11217 1 499 . 1 1 44 44 LYS HG3 H 1 0.278 0.030 . 2 . . . . 44 LYS HG3 . 11217 1 500 . 1 1 44 44 LYS C C 13 176.799 0.300 . 1 . . . . 44 LYS C . 11217 1 501 . 1 1 44 44 LYS CA C 13 54.403 0.300 . 1 . . . . 44 LYS CA . 11217 1 502 . 1 1 44 44 LYS CB C 13 36.248 0.300 . 1 . . . . 44 LYS CB . 11217 1 503 . 1 1 44 44 LYS CD C 13 29.358 0.300 . 1 . . . . 44 LYS CD . 11217 1 504 . 1 1 44 44 LYS CE C 13 41.879 0.300 . 1 . . . . 44 LYS CE . 11217 1 505 . 1 1 44 44 LYS CG C 13 25.588 0.300 . 1 . . . . 44 LYS CG . 11217 1 506 . 1 1 44 44 LYS N N 15 119.453 0.300 . 1 . . . . 44 LYS N . 11217 1 507 . 1 1 45 45 GLY H H 1 9.432 0.030 . 1 . . . . 45 GLY H . 11217 1 508 . 1 1 45 45 GLY HA2 H 1 4.984 0.030 . 2 . . . . 45 GLY HA2 . 11217 1 509 . 1 1 45 45 GLY HA3 H 1 3.789 0.030 . 2 . . . . 45 GLY HA3 . 11217 1 510 . 1 1 45 45 GLY C C 13 168.955 0.300 . 1 . . . . 45 GLY C . 11217 1 511 . 1 1 45 45 GLY CA C 13 45.640 0.300 . 1 . . . . 45 GLY CA . 11217 1 512 . 1 1 45 45 GLY N N 15 114.662 0.300 . 1 . . . . 45 GLY N . 11217 1 513 . 1 1 46 46 LYS H H 1 8.566 0.030 . 1 . . . . 46 LYS H . 11217 1 514 . 1 1 46 46 LYS HA H 1 5.770 0.030 . 1 . . . . 46 LYS HA . 11217 1 515 . 1 1 46 46 LYS HB2 H 1 1.722 0.030 . 2 . . . . 46 LYS HB2 . 11217 1 516 . 1 1 46 46 LYS HB3 H 1 1.546 0.030 . 2 . . . . 46 LYS HB3 . 11217 1 517 . 1 1 46 46 LYS HD2 H 1 1.651 0.030 . 1 . . . . 46 LYS HD2 . 11217 1 518 . 1 1 46 46 LYS HD3 H 1 1.651 0.030 . 1 . . . . 46 LYS HD3 . 11217 1 519 . 1 1 46 46 LYS HE2 H 1 3.012 0.030 . 2 . . . . 46 LYS HE2 . 11217 1 520 . 1 1 46 46 LYS HE3 H 1 2.945 0.030 . 2 . . . . 46 LYS HE3 . 11217 1 521 . 1 1 46 46 LYS HG2 H 1 1.299 0.030 . 1 . . . . 46 LYS HG2 . 11217 1 522 . 1 1 46 46 LYS HG3 H 1 1.299 0.030 . 1 . . . . 46 LYS HG3 . 11217 1 523 . 1 1 46 46 LYS C C 13 175.695 0.300 . 1 . . . . 46 LYS C . 11217 1 524 . 1 1 46 46 LYS CA C 13 54.035 0.300 . 1 . . . . 46 LYS CA . 11217 1 525 . 1 1 46 46 LYS CB C 13 37.919 0.300 . 1 . . . . 46 LYS CB . 11217 1 526 . 1 1 46 46 LYS CD C 13 30.135 0.300 . 1 . . . . 46 LYS CD . 11217 1 527 . 1 1 46 46 LYS CE C 13 42.018 0.300 . 1 . . . . 46 LYS CE . 11217 1 528 . 1 1 46 46 LYS CG C 13 24.351 0.300 . 1 . . . . 46 LYS CG . 11217 1 529 . 1 1 46 46 LYS N N 15 118.959 0.300 . 1 . . . . 46 LYS N . 11217 1 530 . 1 1 47 47 ILE H H 1 8.804 0.030 . 1 . . . . 47 ILE H . 11217 1 531 . 1 1 47 47 ILE HA H 1 4.336 0.030 . 1 . . . . 47 ILE HA . 11217 1 532 . 1 1 47 47 ILE HB H 1 1.588 0.030 . 1 . . . . 47 ILE HB . 11217 1 533 . 1 1 47 47 ILE HD11 H 1 0.869 0.030 . 1 . . . . 47 ILE HD1 . 11217 1 534 . 1 1 47 47 ILE HD12 H 1 0.869 0.030 . 1 . . . . 47 ILE HD1 . 11217 1 535 . 1 1 47 47 ILE HD13 H 1 0.869 0.030 . 1 . . . . 47 ILE HD1 . 11217 1 536 . 1 1 47 47 ILE HG12 H 1 1.452 0.030 . 2 . . . . 47 ILE HG12 . 11217 1 537 . 1 1 47 47 ILE HG13 H 1 0.992 0.030 . 2 . . . . 47 ILE HG13 . 11217 1 538 . 1 1 47 47 ILE HG21 H 1 0.951 0.030 . 1 . . . . 47 ILE HG2 . 11217 1 539 . 1 1 47 47 ILE HG22 H 1 0.951 0.030 . 1 . . . . 47 ILE HG2 . 11217 1 540 . 1 1 47 47 ILE HG23 H 1 0.951 0.030 . 1 . . . . 47 ILE HG2 . 11217 1 541 . 1 1 47 47 ILE C C 13 175.553 0.300 . 1 . . . . 47 ILE C . 11217 1 542 . 1 1 47 47 ILE CA C 13 61.272 0.300 . 1 . . . . 47 ILE CA . 11217 1 543 . 1 1 47 47 ILE CB C 13 41.281 0.300 . 1 . . . . 47 ILE CB . 11217 1 544 . 1 1 47 47 ILE CD1 C 13 14.451 0.300 . 1 . . . . 47 ILE CD1 . 11217 1 545 . 1 1 47 47 ILE CG1 C 13 28.233 0.300 . 1 . . . . 47 ILE CG1 . 11217 1 546 . 1 1 47 47 ILE CG2 C 13 17.522 0.300 . 1 . . . . 47 ILE CG2 . 11217 1 547 . 1 1 47 47 ILE N N 15 126.207 0.300 . 1 . . . . 47 ILE N . 11217 1 548 . 1 1 48 48 GLN H H 1 9.120 0.030 . 1 . . . . 48 GLN H . 11217 1 549 . 1 1 48 48 GLN HA H 1 3.755 0.030 . 1 . . . . 48 GLN HA . 11217 1 550 . 1 1 48 48 GLN HB2 H 1 2.466 0.030 . 2 . . . . 48 GLN HB2 . 11217 1 551 . 1 1 48 48 GLN HB3 H 1 2.198 0.030 . 2 . . . . 48 GLN HB3 . 11217 1 552 . 1 1 48 48 GLN HE21 H 1 7.570 0.030 . 2 . . . . 48 GLN HE21 . 11217 1 553 . 1 1 48 48 GLN HE22 H 1 6.911 0.030 . 2 . . . . 48 GLN HE22 . 11217 1 554 . 1 1 48 48 GLN HG2 H 1 2.479 0.030 . 1 . . . . 48 GLN HG2 . 11217 1 555 . 1 1 48 48 GLN HG3 H 1 2.479 0.030 . 1 . . . . 48 GLN HG3 . 11217 1 556 . 1 1 48 48 GLN C C 13 174.644 0.300 . 1 . . . . 48 GLN C . 11217 1 557 . 1 1 48 48 GLN CA C 13 58.557 0.300 . 1 . . . . 48 GLN CA . 11217 1 558 . 1 1 48 48 GLN CB C 13 26.044 0.300 . 1 . . . . 48 GLN CB . 11217 1 559 . 1 1 48 48 GLN CG C 13 34.385 0.300 . 1 . . . . 48 GLN CG . 11217 1 560 . 1 1 48 48 GLN N N 15 123.525 0.300 . 1 . . . . 48 GLN N . 11217 1 561 . 1 1 48 48 GLN NE2 N 15 112.413 0.300 . 1 . . . . 48 GLN NE2 . 11217 1 562 . 1 1 49 49 ASP H H 1 8.569 0.030 . 1 . . . . 49 ASP H . 11217 1 563 . 1 1 49 49 ASP HA H 1 4.779 0.030 . 1 . . . . 49 ASP HA . 11217 1 564 . 1 1 49 49 ASP HB2 H 1 2.784 0.030 . 1 . . . . 49 ASP HB2 . 11217 1 565 . 1 1 49 49 ASP HB3 H 1 2.784 0.030 . 1 . . . . 49 ASP HB3 . 11217 1 566 . 1 1 49 49 ASP C C 13 175.767 0.300 . 1 . . . . 49 ASP C . 11217 1 567 . 1 1 49 49 ASP CA C 13 54.125 0.300 . 1 . . . . 49 ASP CA . 11217 1 568 . 1 1 49 49 ASP CB C 13 40.923 0.300 . 1 . . . . 49 ASP CB . 11217 1 569 . 1 1 49 49 ASP N N 15 120.492 0.300 . 1 . . . . 49 ASP N . 11217 1 570 . 1 1 50 50 ARG H H 1 8.628 0.030 . 1 . . . . 50 ARG H . 11217 1 571 . 1 1 50 50 ARG HA H 1 4.548 0.030 . 1 . . . . 50 ARG HA . 11217 1 572 . 1 1 50 50 ARG HB2 H 1 2.075 0.030 . 2 . . . . 50 ARG HB2 . 11217 1 573 . 1 1 50 50 ARG HB3 H 1 1.746 0.030 . 2 . . . . 50 ARG HB3 . 11217 1 574 . 1 1 50 50 ARG HD2 H 1 3.383 0.030 . 1 . . . . 50 ARG HD2 . 11217 1 575 . 1 1 50 50 ARG HD3 H 1 3.383 0.030 . 1 . . . . 50 ARG HD3 . 11217 1 576 . 1 1 50 50 ARG HE H 1 7.252 0.030 . 1 . . . . 50 ARG HE . 11217 1 577 . 1 1 50 50 ARG HG2 H 1 1.787 0.030 . 2 . . . . 50 ARG HG2 . 11217 1 578 . 1 1 50 50 ARG HG3 H 1 1.657 0.030 . 2 . . . . 50 ARG HG3 . 11217 1 579 . 1 1 50 50 ARG C C 13 174.206 0.300 . 1 . . . . 50 ARG C . 11217 1 580 . 1 1 50 50 ARG CA C 13 56.272 0.300 . 1 . . . . 50 ARG CA . 11217 1 581 . 1 1 50 50 ARG CB C 13 31.884 0.300 . 1 . . . . 50 ARG CB . 11217 1 582 . 1 1 50 50 ARG CD C 13 43.459 0.300 . 1 . . . . 50 ARG CD . 11217 1 583 . 1 1 50 50 ARG CG C 13 28.201 0.300 . 1 . . . . 50 ARG CG . 11217 1 584 . 1 1 50 50 ARG N N 15 122.796 0.300 . 1 . . . . 50 ARG N . 11217 1 585 . 1 1 50 50 ARG NE N 15 84.339 0.300 . 1 . . . . 50 ARG NE . 11217 1 586 . 1 1 51 51 ILE H H 1 8.249 0.030 . 1 . . . . 51 ILE H . 11217 1 587 . 1 1 51 51 ILE HA H 1 5.226 0.030 . 1 . . . . 51 ILE HA . 11217 1 588 . 1 1 51 51 ILE HB H 1 1.581 0.030 . 1 . . . . 51 ILE HB . 11217 1 589 . 1 1 51 51 ILE HD11 H 1 0.834 0.030 . 1 . . . . 51 ILE HD1 . 11217 1 590 . 1 1 51 51 ILE HD12 H 1 0.834 0.030 . 1 . . . . 51 ILE HD1 . 11217 1 591 . 1 1 51 51 ILE HD13 H 1 0.834 0.030 . 1 . . . . 51 ILE HD1 . 11217 1 592 . 1 1 51 51 ILE HG12 H 1 1.522 0.030 . 2 . . . . 51 ILE HG12 . 11217 1 593 . 1 1 51 51 ILE HG13 H 1 0.866 0.030 . 2 . . . . 51 ILE HG13 . 11217 1 594 . 1 1 51 51 ILE HG21 H 1 0.753 0.030 . 1 . . . . 51 ILE HG2 . 11217 1 595 . 1 1 51 51 ILE HG22 H 1 0.753 0.030 . 1 . . . . 51 ILE HG2 . 11217 1 596 . 1 1 51 51 ILE HG23 H 1 0.753 0.030 . 1 . . . . 51 ILE HG2 . 11217 1 597 . 1 1 51 51 ILE C C 13 176.958 0.300 . 1 . . . . 51 ILE C . 11217 1 598 . 1 1 51 51 ILE CA C 13 59.329 0.300 . 1 . . . . 51 ILE CA . 11217 1 599 . 1 1 51 51 ILE CB C 13 42.017 0.300 . 1 . . . . 51 ILE CB . 11217 1 600 . 1 1 51 51 ILE CD1 C 13 13.932 0.300 . 1 . . . . 51 ILE CD1 . 11217 1 601 . 1 1 51 51 ILE CG1 C 13 28.062 0.300 . 1 . . . . 51 ILE CG1 . 11217 1 602 . 1 1 51 51 ILE CG2 C 13 17.606 0.300 . 1 . . . . 51 ILE CG2 . 11217 1 603 . 1 1 51 51 ILE N N 15 120.103 0.300 . 1 . . . . 51 ILE N . 11217 1 604 . 1 1 52 52 GLY H H 1 8.794 0.030 . 1 . . . . 52 GLY H . 11217 1 605 . 1 1 52 52 GLY HA2 H 1 4.220 0.030 . 2 . . . . 52 GLY HA2 . 11217 1 606 . 1 1 52 52 GLY HA3 H 1 4.076 0.030 . 2 . . . . 52 GLY HA3 . 11217 1 607 . 1 1 52 52 GLY C C 13 171.132 0.300 . 1 . . . . 52 GLY C . 11217 1 608 . 1 1 52 52 GLY CA C 13 46.035 0.300 . 1 . . . . 52 GLY CA . 11217 1 609 . 1 1 52 52 GLY N N 15 112.608 0.300 . 1 . . . . 52 GLY N . 11217 1 610 . 1 1 53 53 PHE H H 1 9.135 0.030 . 1 . . . . 53 PHE H . 11217 1 611 . 1 1 53 53 PHE HA H 1 5.914 0.030 . 1 . . . . 53 PHE HA . 11217 1 612 . 1 1 53 53 PHE HB2 H 1 3.114 0.030 . 2 . . . . 53 PHE HB2 . 11217 1 613 . 1 1 53 53 PHE HB3 H 1 2.886 0.030 . 2 . . . . 53 PHE HB3 . 11217 1 614 . 1 1 53 53 PHE HD1 H 1 7.162 0.030 . 1 . . . . 53 PHE HD1 . 11217 1 615 . 1 1 53 53 PHE HD2 H 1 7.162 0.030 . 1 . . . . 53 PHE HD2 . 11217 1 616 . 1 1 53 53 PHE HE1 H 1 7.390 0.030 . 1 . . . . 53 PHE HE1 . 11217 1 617 . 1 1 53 53 PHE HE2 H 1 7.390 0.030 . 1 . . . . 53 PHE HE2 . 11217 1 618 . 1 1 53 53 PHE HZ H 1 7.340 0.030 . 1 . . . . 53 PHE HZ . 11217 1 619 . 1 1 53 53 PHE C C 13 175.920 0.300 . 1 . . . . 53 PHE C . 11217 1 620 . 1 1 53 53 PHE CA C 13 57.515 0.300 . 1 . . . . 53 PHE CA . 11217 1 621 . 1 1 53 53 PHE CB C 13 42.357 0.300 . 1 . . . . 53 PHE CB . 11217 1 622 . 1 1 53 53 PHE CD1 C 13 131.942 0.300 . 1 . . . . 53 PHE CD1 . 11217 1 623 . 1 1 53 53 PHE CD2 C 13 131.942 0.300 . 1 . . . . 53 PHE CD2 . 11217 1 624 . 1 1 53 53 PHE CE1 C 13 131.158 0.300 . 1 . . . . 53 PHE CE1 . 11217 1 625 . 1 1 53 53 PHE CE2 C 13 131.158 0.300 . 1 . . . . 53 PHE CE2 . 11217 1 626 . 1 1 53 53 PHE CZ C 13 129.536 0.300 . 1 . . . . 53 PHE CZ . 11217 1 627 . 1 1 53 53 PHE N N 15 119.572 0.300 . 1 . . . . 53 PHE N . 11217 1 628 . 1 1 54 54 PHE H H 1 8.907 0.030 . 1 . . . . 54 PHE H . 11217 1 629 . 1 1 54 54 PHE HA H 1 4.828 0.030 . 1 . . . . 54 PHE HA . 11217 1 630 . 1 1 54 54 PHE HB2 H 1 3.104 0.030 . 2 . . . . 54 PHE HB2 . 11217 1 631 . 1 1 54 54 PHE HB3 H 1 2.610 0.030 . 2 . . . . 54 PHE HB3 . 11217 1 632 . 1 1 54 54 PHE HD1 H 1 6.903 0.030 . 1 . . . . 54 PHE HD1 . 11217 1 633 . 1 1 54 54 PHE HD2 H 1 6.903 0.030 . 1 . . . . 54 PHE HD2 . 11217 1 634 . 1 1 54 54 PHE HE1 H 1 6.818 0.030 . 1 . . . . 54 PHE HE1 . 11217 1 635 . 1 1 54 54 PHE HE2 H 1 6.818 0.030 . 1 . . . . 54 PHE HE2 . 11217 1 636 . 1 1 54 54 PHE HZ H 1 6.939 0.030 . 1 . . . . 54 PHE HZ . 11217 1 637 . 1 1 54 54 PHE C C 13 170.605 0.300 . 1 . . . . 54 PHE C . 11217 1 638 . 1 1 54 54 PHE CA C 13 55.033 0.300 . 1 . . . . 54 PHE CA . 11217 1 639 . 1 1 54 54 PHE CB C 13 39.143 0.300 . 1 . . . . 54 PHE CB . 11217 1 640 . 1 1 54 54 PHE CD1 C 13 133.630 0.300 . 1 . . . . 54 PHE CD1 . 11217 1 641 . 1 1 54 54 PHE CD2 C 13 133.630 0.300 . 1 . . . . 54 PHE CD2 . 11217 1 642 . 1 1 54 54 PHE CE1 C 13 129.484 0.300 . 1 . . . . 54 PHE CE1 . 11217 1 643 . 1 1 54 54 PHE CE2 C 13 129.484 0.300 . 1 . . . . 54 PHE CE2 . 11217 1 644 . 1 1 54 54 PHE CZ C 13 127.856 0.300 . 1 . . . . 54 PHE CZ . 11217 1 645 . 1 1 54 54 PHE N N 15 115.952 0.300 . 1 . . . . 54 PHE N . 11217 1 646 . 1 1 55 55 PRO HA H 1 3.565 0.030 . 1 . . . . 55 PRO HA . 11217 1 647 . 1 1 55 55 PRO HB2 H 1 0.988 0.030 . 2 . . . . 55 PRO HB2 . 11217 1 648 . 1 1 55 55 PRO HB3 H 1 1.209 0.030 . 2 . . . . 55 PRO HB3 . 11217 1 649 . 1 1 55 55 PRO HD2 H 1 1.949 0.030 . 2 . . . . 55 PRO HD2 . 11217 1 650 . 1 1 55 55 PRO HD3 H 1 2.250 0.030 . 2 . . . . 55 PRO HD3 . 11217 1 651 . 1 1 55 55 PRO HG2 H 1 0.498 0.030 . 2 . . . . 55 PRO HG2 . 11217 1 652 . 1 1 55 55 PRO HG3 H 1 0.291 0.030 . 2 . . . . 55 PRO HG3 . 11217 1 653 . 1 1 55 55 PRO C C 13 177.727 0.300 . 1 . . . . 55 PRO C . 11217 1 654 . 1 1 55 55 PRO CA C 13 61.298 0.300 . 1 . . . . 55 PRO CA . 11217 1 655 . 1 1 55 55 PRO CB C 13 30.653 0.300 . 1 . . . . 55 PRO CB . 11217 1 656 . 1 1 55 55 PRO CD C 13 49.768 0.300 . 1 . . . . 55 PRO CD . 11217 1 657 . 1 1 55 55 PRO CG C 13 27.276 0.300 . 1 . . . . 55 PRO CG . 11217 1 658 . 1 1 56 56 ALA H H 1 7.273 0.030 . 1 . . . . 56 ALA H . 11217 1 659 . 1 1 56 56 ALA HA H 1 2.625 0.030 . 1 . . . . 56 ALA HA . 11217 1 660 . 1 1 56 56 ALA HB1 H 1 -0.435 0.030 . 1 . . . . 56 ALA HB . 11217 1 661 . 1 1 56 56 ALA HB2 H 1 -0.435 0.030 . 1 . . . . 56 ALA HB . 11217 1 662 . 1 1 56 56 ALA HB3 H 1 -0.435 0.030 . 1 . . . . 56 ALA HB . 11217 1 663 . 1 1 56 56 ALA C C 13 177.831 0.300 . 1 . . . . 56 ALA C . 11217 1 664 . 1 1 56 56 ALA CA C 13 54.770 0.300 . 1 . . . . 56 ALA CA . 11217 1 665 . 1 1 56 56 ALA CB C 13 16.150 0.300 . 1 . . . . 56 ALA CB . 11217 1 666 . 1 1 56 56 ALA N N 15 128.865 0.300 . 1 . . . . 56 ALA N . 11217 1 667 . 1 1 57 57 ASN H H 1 7.853 0.030 . 1 . . . . 57 ASN H . 11217 1 668 . 1 1 57 57 ASN HA H 1 4.566 0.030 . 1 . . . . 57 ASN HA . 11217 1 669 . 1 1 57 57 ASN HB2 H 1 2.987 0.030 . 2 . . . . 57 ASN HB2 . 11217 1 670 . 1 1 57 57 ASN HB3 H 1 2.701 0.030 . 2 . . . . 57 ASN HB3 . 11217 1 671 . 1 1 57 57 ASN HD21 H 1 6.597 0.030 . 2 . . . . 57 ASN HD21 . 11217 1 672 . 1 1 57 57 ASN HD22 H 1 7.458 0.030 . 2 . . . . 57 ASN HD22 . 11217 1 673 . 1 1 57 57 ASN C C 13 175.922 0.300 . 1 . . . . 57 ASN C . 11217 1 674 . 1 1 57 57 ASN CA C 13 53.140 0.300 . 1 . . . . 57 ASN CA . 11217 1 675 . 1 1 57 57 ASN CB C 13 36.685 0.300 . 1 . . . . 57 ASN CB . 11217 1 676 . 1 1 57 57 ASN N N 15 108.950 0.300 . 1 . . . . 57 ASN N . 11217 1 677 . 1 1 57 57 ASN ND2 N 15 110.370 0.300 . 1 . . . . 57 ASN ND2 . 11217 1 678 . 1 1 58 58 PHE H H 1 8.056 0.030 . 1 . . . . 58 PHE H . 11217 1 679 . 1 1 58 58 PHE HA H 1 4.941 0.030 . 1 . . . . 58 PHE HA . 11217 1 680 . 1 1 58 58 PHE HB2 H 1 3.472 0.030 . 2 . . . . 58 PHE HB2 . 11217 1 681 . 1 1 58 58 PHE HB3 H 1 3.536 0.030 . 2 . . . . 58 PHE HB3 . 11217 1 682 . 1 1 58 58 PHE HD1 H 1 7.081 0.030 . 1 . . . . 58 PHE HD1 . 11217 1 683 . 1 1 58 58 PHE HD2 H 1 7.081 0.030 . 1 . . . . 58 PHE HD2 . 11217 1 684 . 1 1 58 58 PHE HE1 H 1 7.450 0.030 . 1 . . . . 58 PHE HE1 . 11217 1 685 . 1 1 58 58 PHE HE2 H 1 7.450 0.030 . 1 . . . . 58 PHE HE2 . 11217 1 686 . 1 1 58 58 PHE HZ H 1 7.322 0.030 . 1 . . . . 58 PHE HZ . 11217 1 687 . 1 1 58 58 PHE C C 13 174.918 0.300 . 1 . . . . 58 PHE C . 11217 1 688 . 1 1 58 58 PHE CA C 13 56.864 0.300 . 1 . . . . 58 PHE CA . 11217 1 689 . 1 1 58 58 PHE CB C 13 38.765 0.300 . 1 . . . . 58 PHE CB . 11217 1 690 . 1 1 58 58 PHE CD1 C 13 129.559 0.300 . 1 . . . . 58 PHE CD1 . 11217 1 691 . 1 1 58 58 PHE CD2 C 13 129.559 0.300 . 1 . . . . 58 PHE CD2 . 11217 1 692 . 1 1 58 58 PHE CE1 C 13 131.687 0.300 . 1 . . . . 58 PHE CE1 . 11217 1 693 . 1 1 58 58 PHE CE2 C 13 131.687 0.300 . 1 . . . . 58 PHE CE2 . 11217 1 694 . 1 1 58 58 PHE CZ C 13 129.521 0.300 . 1 . . . . 58 PHE CZ . 11217 1 695 . 1 1 58 58 PHE N N 15 119.565 0.300 . 1 . . . . 58 PHE N . 11217 1 696 . 1 1 59 59 VAL H H 1 7.265 0.030 . 1 . . . . 59 VAL H . 11217 1 697 . 1 1 59 59 VAL HA H 1 5.507 0.030 . 1 . . . . 59 VAL HA . 11217 1 698 . 1 1 59 59 VAL HB H 1 2.184 0.030 . 1 . . . . 59 VAL HB . 11217 1 699 . 1 1 59 59 VAL HG11 H 1 0.617 0.030 . 1 . . . . 59 VAL HG1 . 11217 1 700 . 1 1 59 59 VAL HG12 H 1 0.617 0.030 . 1 . . . . 59 VAL HG1 . 11217 1 701 . 1 1 59 59 VAL HG13 H 1 0.617 0.030 . 1 . . . . 59 VAL HG1 . 11217 1 702 . 1 1 59 59 VAL HG21 H 1 1.004 0.030 . 1 . . . . 59 VAL HG2 . 11217 1 703 . 1 1 59 59 VAL HG22 H 1 1.004 0.030 . 1 . . . . 59 VAL HG2 . 11217 1 704 . 1 1 59 59 VAL HG23 H 1 1.004 0.030 . 1 . . . . 59 VAL HG2 . 11217 1 705 . 1 1 59 59 VAL C C 13 174.297 0.300 . 1 . . . . 59 VAL C . 11217 1 706 . 1 1 59 59 VAL CA C 13 58.681 0.300 . 1 . . . . 59 VAL CA . 11217 1 707 . 1 1 59 59 VAL CB C 13 36.251 0.300 . 1 . . . . 59 VAL CB . 11217 1 708 . 1 1 59 59 VAL CG1 C 13 22.587 0.300 . 2 . . . . 59 VAL CG1 . 11217 1 709 . 1 1 59 59 VAL CG2 C 13 19.664 0.300 . 2 . . . . 59 VAL CG2 . 11217 1 710 . 1 1 59 59 VAL N N 15 108.434 0.300 . 1 . . . . 59 VAL N . 11217 1 711 . 1 1 60 60 GLN H H 1 8.793 0.030 . 1 . . . . 60 GLN H . 11217 1 712 . 1 1 60 60 GLN HA H 1 4.969 0.030 . 1 . . . . 60 GLN HA . 11217 1 713 . 1 1 60 60 GLN HB2 H 1 2.041 0.030 . 2 . . . . 60 GLN HB2 . 11217 1 714 . 1 1 60 60 GLN HB3 H 1 1.959 0.030 . 2 . . . . 60 GLN HB3 . 11217 1 715 . 1 1 60 60 GLN HE21 H 1 7.455 0.030 . 2 . . . . 60 GLN HE21 . 11217 1 716 . 1 1 60 60 GLN HE22 H 1 6.850 0.030 . 2 . . . . 60 GLN HE22 . 11217 1 717 . 1 1 60 60 GLN HG2 H 1 2.371 0.030 . 1 . . . . 60 GLN HG2 . 11217 1 718 . 1 1 60 60 GLN HG3 H 1 2.371 0.030 . 1 . . . . 60 GLN HG3 . 11217 1 719 . 1 1 60 60 GLN C C 13 174.579 0.300 . 1 . . . . 60 GLN C . 11217 1 720 . 1 1 60 60 GLN CA C 13 53.910 0.300 . 1 . . . . 60 GLN CA . 11217 1 721 . 1 1 60 60 GLN CB C 13 33.362 0.300 . 1 . . . . 60 GLN CB . 11217 1 722 . 1 1 60 60 GLN CG C 13 33.620 0.300 . 1 . . . . 60 GLN CG . 11217 1 723 . 1 1 60 60 GLN N N 15 118.993 0.300 . 1 . . . . 60 GLN N . 11217 1 724 . 1 1 60 60 GLN NE2 N 15 111.613 0.300 . 1 . . . . 60 GLN NE2 . 11217 1 725 . 1 1 61 61 ARG H H 1 9.147 0.030 . 1 . . . . 61 ARG H . 11217 1 726 . 1 1 61 61 ARG HA H 1 3.482 0.030 . 1 . . . . 61 ARG HA . 11217 1 727 . 1 1 61 61 ARG HB2 H 1 1.739 0.030 . 2 . . . . 61 ARG HB2 . 11217 1 728 . 1 1 61 61 ARG HB3 H 1 1.671 0.030 . 2 . . . . 61 ARG HB3 . 11217 1 729 . 1 1 61 61 ARG HD2 H 1 3.053 0.030 . 1 . . . . 61 ARG HD2 . 11217 1 730 . 1 1 61 61 ARG HD3 H 1 3.053 0.030 . 1 . . . . 61 ARG HD3 . 11217 1 731 . 1 1 61 61 ARG HG2 H 1 1.475 0.030 . 2 . . . . 61 ARG HG2 . 11217 1 732 . 1 1 61 61 ARG HG3 H 1 1.223 0.030 . 2 . . . . 61 ARG HG3 . 11217 1 733 . 1 1 61 61 ARG C C 13 175.888 0.300 . 1 . . . . 61 ARG C . 11217 1 734 . 1 1 61 61 ARG CA C 13 57.613 0.300 . 1 . . . . 61 ARG CA . 11217 1 735 . 1 1 61 61 ARG CB C 13 30.539 0.300 . 1 . . . . 61 ARG CB . 11217 1 736 . 1 1 61 61 ARG CD C 13 43.264 0.300 . 1 . . . . 61 ARG CD . 11217 1 737 . 1 1 61 61 ARG CG C 13 27.294 0.300 . 1 . . . . 61 ARG CG . 11217 1 738 . 1 1 61 61 ARG N N 15 127.850 0.300 . 1 . . . . 61 ARG N . 11217 1 739 . 1 1 62 62 LEU H H 1 8.303 0.030 . 1 . . . . 62 LEU H . 11217 1 740 . 1 1 62 62 LEU HA H 1 4.406 0.030 . 1 . . . . 62 LEU HA . 11217 1 741 . 1 1 62 62 LEU HB2 H 1 1.507 0.030 . 2 . . . . 62 LEU HB2 . 11217 1 742 . 1 1 62 62 LEU HB3 H 1 1.318 0.030 . 2 . . . . 62 LEU HB3 . 11217 1 743 . 1 1 62 62 LEU HD11 H 1 0.830 0.030 . 1 . . . . 62 LEU HD1 . 11217 1 744 . 1 1 62 62 LEU HD12 H 1 0.830 0.030 . 1 . . . . 62 LEU HD1 . 11217 1 745 . 1 1 62 62 LEU HD13 H 1 0.830 0.030 . 1 . . . . 62 LEU HD1 . 11217 1 746 . 1 1 62 62 LEU HD21 H 1 0.840 0.030 . 1 . . . . 62 LEU HD2 . 11217 1 747 . 1 1 62 62 LEU HD22 H 1 0.840 0.030 . 1 . . . . 62 LEU HD2 . 11217 1 748 . 1 1 62 62 LEU HD23 H 1 0.840 0.030 . 1 . . . . 62 LEU HD2 . 11217 1 749 . 1 1 62 62 LEU HG H 1 1.462 0.030 . 1 . . . . 62 LEU HG . 11217 1 750 . 1 1 62 62 LEU C C 13 176.538 0.300 . 1 . . . . 62 LEU C . 11217 1 751 . 1 1 62 62 LEU CA C 13 55.121 0.300 . 1 . . . . 62 LEU CA . 11217 1 752 . 1 1 62 62 LEU CB C 13 42.678 0.300 . 1 . . . . 62 LEU CB . 11217 1 753 . 1 1 62 62 LEU CD1 C 13 24.470 0.300 . 2 . . . . 62 LEU CD1 . 11217 1 754 . 1 1 62 62 LEU CD2 C 13 24.708 0.300 . 2 . . . . 62 LEU CD2 . 11217 1 755 . 1 1 62 62 LEU CG C 13 27.047 0.300 . 1 . . . . 62 LEU CG . 11217 1 756 . 1 1 62 62 LEU N N 15 127.773 0.300 . 1 . . . . 62 LEU N . 11217 1 757 . 1 1 63 63 SER H H 1 8.294 0.030 . 1 . . . . 63 SER H . 11217 1 758 . 1 1 63 63 SER HA H 1 4.483 0.030 . 1 . . . . 63 SER HA . 11217 1 759 . 1 1 63 63 SER HB2 H 1 3.835 0.030 . 1 . . . . 63 SER HB2 . 11217 1 760 . 1 1 63 63 SER HB3 H 1 3.835 0.030 . 1 . . . . 63 SER HB3 . 11217 1 761 . 1 1 63 63 SER C C 13 174.218 0.300 . 1 . . . . 63 SER C . 11217 1 762 . 1 1 63 63 SER CA C 13 58.101 0.300 . 1 . . . . 63 SER CA . 11217 1 763 . 1 1 63 63 SER CB C 13 64.109 0.300 . 1 . . . . 63 SER CB . 11217 1 764 . 1 1 63 63 SER N N 15 117.884 0.300 . 1 . . . . 63 SER N . 11217 1 765 . 1 1 64 64 GLY H H 1 8.194 0.030 . 1 . . . . 64 GLY H . 11217 1 766 . 1 1 64 64 GLY HA2 H 1 4.176 0.030 . 2 . . . . 64 GLY HA2 . 11217 1 767 . 1 1 64 64 GLY HA3 H 1 4.083 0.030 . 2 . . . . 64 GLY HA3 . 11217 1 768 . 1 1 64 64 GLY C C 13 171.659 0.300 . 1 . . . . 64 GLY C . 11217 1 769 . 1 1 64 64 GLY CA C 13 44.586 0.300 . 1 . . . . 64 GLY CA . 11217 1 770 . 1 1 64 64 GLY N N 15 110.465 0.300 . 1 . . . . 64 GLY N . 11217 1 771 . 1 1 65 65 PRO HA H 1 4.479 0.030 . 1 . . . . 65 PRO HA . 11217 1 772 . 1 1 65 65 PRO HB2 H 1 2.297 0.030 . 2 . . . . 65 PRO HB2 . 11217 1 773 . 1 1 65 65 PRO HB3 H 1 1.982 0.030 . 2 . . . . 65 PRO HB3 . 11217 1 774 . 1 1 65 65 PRO HD2 H 1 3.618 0.030 . 1 . . . . 65 PRO HD2 . 11217 1 775 . 1 1 65 65 PRO HD3 H 1 3.618 0.030 . 1 . . . . 65 PRO HD3 . 11217 1 776 . 1 1 65 65 PRO HG2 H 1 2.017 0.030 . 1 . . . . 65 PRO HG2 . 11217 1 777 . 1 1 65 65 PRO HG3 H 1 2.017 0.030 . 1 . . . . 65 PRO HG3 . 11217 1 778 . 1 1 65 65 PRO C C 13 177.359 0.300 . 1 . . . . 65 PRO C . 11217 1 779 . 1 1 65 65 PRO CA C 13 63.201 0.300 . 1 . . . . 65 PRO CA . 11217 1 780 . 1 1 65 65 PRO CB C 13 32.179 0.300 . 1 . . . . 65 PRO CB . 11217 1 781 . 1 1 65 65 PRO CD C 13 49.729 0.300 . 1 . . . . 65 PRO CD . 11217 1 782 . 1 1 65 65 PRO CG C 13 27.101 0.300 . 1 . . . . 65 PRO CG . 11217 1 783 . 1 1 66 66 SER H H 1 8.520 0.030 . 1 . . . . 66 SER H . 11217 1 784 . 1 1 66 66 SER HA H 1 4.508 0.030 . 1 . . . . 66 SER HA . 11217 1 785 . 1 1 66 66 SER HB2 H 1 3.903 0.030 . 1 . . . . 66 SER HB2 . 11217 1 786 . 1 1 66 66 SER HB3 H 1 3.903 0.030 . 1 . . . . 66 SER HB3 . 11217 1 787 . 1 1 66 66 SER C C 13 174.637 0.300 . 1 . . . . 66 SER C . 11217 1 788 . 1 1 66 66 SER CA C 13 58.388 0.300 . 1 . . . . 66 SER CA . 11217 1 789 . 1 1 66 66 SER CB C 13 63.791 0.300 . 1 . . . . 66 SER CB . 11217 1 790 . 1 1 66 66 SER N N 15 116.306 0.300 . 1 . . . . 66 SER N . 11217 1 791 . 1 1 67 67 SER H H 1 8.313 0.030 . 1 . . . . 67 SER H . 11217 1 792 . 1 1 67 67 SER HA H 1 4.499 0.030 . 1 . . . . 67 SER HA . 11217 1 793 . 1 1 67 67 SER HB2 H 1 3.894 0.030 . 1 . . . . 67 SER HB2 . 11217 1 794 . 1 1 67 67 SER HB3 H 1 3.894 0.030 . 1 . . . . 67 SER HB3 . 11217 1 795 . 1 1 67 67 SER C C 13 173.927 0.300 . 1 . . . . 67 SER C . 11217 1 796 . 1 1 67 67 SER CA C 13 58.303 0.300 . 1 . . . . 67 SER CA . 11217 1 797 . 1 1 67 67 SER CB C 13 64.045 0.300 . 1 . . . . 67 SER CB . 11217 1 798 . 1 1 67 67 SER N N 15 117.744 0.300 . 1 . . . . 67 SER N . 11217 1 799 . 1 1 68 68 GLY H H 1 8.038 0.030 . 1 . . . . 68 GLY H . 11217 1 800 . 1 1 68 68 GLY HA2 H 1 3.811 0.030 . 2 . . . . 68 GLY HA2 . 11217 1 801 . 1 1 68 68 GLY HA3 H 1 3.764 0.030 . 2 . . . . 68 GLY HA3 . 11217 1 802 . 1 1 68 68 GLY C C 13 179.013 0.300 . 1 . . . . 68 GLY C . 11217 1 803 . 1 1 68 68 GLY CA C 13 46.201 0.300 . 1 . . . . 68 GLY CA . 11217 1 804 . 1 1 68 68 GLY N N 15 116.861 0.300 . 1 . . . . 68 GLY N . 11217 1 stop_ save_